--- _id: '12921' abstract: - lang: eng text: Visible-light photocatalysis provides numerous useful methodologies for synthetic organic chemistry. However, the mechanisms of these reactions are often not fully understood. Common mechanistic experiments mainly aim to characterize excited state properties of photocatalysts and their interaction with other species. Recently, in situ reaction monitoring using dedicated techniques was shown to be well-suited for the identification of intermediates and to obtain kinetic insights, thereby providing more holistic pictures of the reactions of interest. This minireview surveys these technologies and discusses selected examples where reaction monitoring was used to elucidate the mechanism of photocatalytic reactions. article_number: e202201583 article_processing_charge: No article_type: original author: - first_name: Amiera full_name: Madani, Amiera last_name: Madani - first_name: Bartholomäus full_name: Pieber, Bartholomäus id: 93e5e5b2-0da6-11ed-8a41-af589a024726 last_name: Pieber orcid: 0000-0001-8689-388X citation: ama: Madani A, Pieber B. In situ reaction monitoring in photocatalytic organic synthesis. ChemCatChem. 2023;15(7). doi:10.1002/cctc.202201583 apa: Madani, A., & Pieber, B. (2023). In situ reaction monitoring in photocatalytic organic synthesis. ChemCatChem. Wiley. https://doi.org/10.1002/cctc.202201583 chicago: Madani, Amiera, and Bartholomäus Pieber. “In Situ Reaction Monitoring in Photocatalytic Organic Synthesis.” ChemCatChem. Wiley, 2023. https://doi.org/10.1002/cctc.202201583. ieee: A. Madani and B. Pieber, “In situ reaction monitoring in photocatalytic organic synthesis,” ChemCatChem, vol. 15, no. 7. Wiley, 2023. ista: Madani A, Pieber B. 2023. In situ reaction monitoring in photocatalytic organic synthesis. ChemCatChem. 15(7), e202201583. mla: Madani, Amiera, and Bartholomäus Pieber. “In Situ Reaction Monitoring in Photocatalytic Organic Synthesis.” ChemCatChem, vol. 15, no. 7, e202201583, Wiley, 2023, doi:10.1002/cctc.202201583. short: A. Madani, B. Pieber, ChemCatChem 15 (2023). date_created: 2023-05-08T08:25:55Z date_published: 2023-04-06T00:00:00Z date_updated: 2023-05-15T08:35:48Z day: '06' doi: 10.1002/cctc.202201583 extern: '1' intvolume: ' 15' issue: '7' keyword: - Inorganic Chemistry - Organic Chemistry - Physical and Theoretical Chemistry - Catalysis language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.1002/cctc.202201583 month: '04' oa: 1 oa_version: Published Version publication: ChemCatChem publication_identifier: eissn: - 1867-3899 issn: - 1867-3880 publication_status: published publisher: Wiley quality_controlled: '1' scopus_import: '1' status: public title: In situ reaction monitoring in photocatalytic organic synthesis type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 15 year: '2023' ... --- _id: '13251' abstract: - lang: eng text: A rotating organic cation and a dynamically disordered soft inorganic cage are the hallmark features of organic-inorganic lead-halide perovskites. Understanding the interplay between these two subsystems is a challenging problem, but it is this coupling that is widely conjectured to be responsible for the unique behavior of photocarriers in these materials. In this work, we use the fact that the polarizability of the organic cation strongly depends on the ambient electrostatic environment to put the molecule forward as a sensitive probe of the local crystal fields inside the lattice cell. We measure the average polarizability of the C/N–H bond stretching mode by means of infrared spectroscopy, which allows us to deduce the character of the motion of the cation molecule, find the magnitude of the local crystal field, and place an estimate on the strength of the hydrogen bond between the hydrogen and halide atoms. Our results pave the way for understanding electric fields in lead-halide perovskites using infrared bond spectroscopy. acknowledgement: "We thank Bingqing Cheng and Hong-Zhou Ye for valuable discussions; Y.W.’s work at IST Austria was supported through ISTernship summer internship program funded by OeADGmbH; D.L. and Z.A. acknowledge support by IST Austria (ISTA); M.L. acknowledges support by the European Research Council (ERC) Starting Grant No. 801770 (ANGULON).\r\nA.A.Z. and O.M.B. acknowledge support by KAUST." article_processing_charge: Yes (via OA deal) article_type: original author: - first_name: Yujing full_name: Wei, Yujing id: 0c5ff007-2600-11ee-b896-98bd8d663294 last_name: Wei orcid: 0000-0001-8913-9719 - first_name: Artem full_name: Volosniev, Artem id: 37D278BC-F248-11E8-B48F-1D18A9856A87 last_name: Volosniev orcid: 0000-0003-0393-5525 - first_name: Dusan full_name: Lorenc, Dusan id: 40D8A3E6-F248-11E8-B48F-1D18A9856A87 last_name: Lorenc - first_name: Ayan A. full_name: Zhumekenov, Ayan A. last_name: Zhumekenov - first_name: Osman M. full_name: Bakr, Osman M. last_name: Bakr - first_name: Mikhail full_name: Lemeshko, Mikhail id: 37CB05FA-F248-11E8-B48F-1D18A9856A87 last_name: Lemeshko orcid: 0000-0002-6990-7802 - first_name: Zhanybek full_name: Alpichshev, Zhanybek id: 45E67A2A-F248-11E8-B48F-1D18A9856A87 last_name: Alpichshev orcid: 0000-0002-7183-5203 citation: ama: Wei Y, Volosniev A, Lorenc D, et al. Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites. The Journal of Physical Chemistry Letters. 2023;14(27):6309-6314. doi:10.1021/acs.jpclett.3c01158 apa: Wei, Y., Volosniev, A., Lorenc, D., Zhumekenov, A. A., Bakr, O. M., Lemeshko, M., & Alpichshev, Z. (2023). Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites. The Journal of Physical Chemistry Letters. American Chemical Society. https://doi.org/10.1021/acs.jpclett.3c01158 chicago: Wei, Yujing, Artem Volosniev, Dusan Lorenc, Ayan A. Zhumekenov, Osman M. Bakr, Mikhail Lemeshko, and Zhanybek Alpichshev. “Bond Polarizability as a Probe of Local Crystal Fields in Hybrid Lead-Halide Perovskites.” The Journal of Physical Chemistry Letters. American Chemical Society, 2023. https://doi.org/10.1021/acs.jpclett.3c01158. ieee: Y. Wei et al., “Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites,” The Journal of Physical Chemistry Letters, vol. 14, no. 27. American Chemical Society, pp. 6309–6314, 2023. ista: Wei Y, Volosniev A, Lorenc D, Zhumekenov AA, Bakr OM, Lemeshko M, Alpichshev Z. 2023. Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites. The Journal of Physical Chemistry Letters. 14(27), 6309–6314. mla: Wei, Yujing, et al. “Bond Polarizability as a Probe of Local Crystal Fields in Hybrid Lead-Halide Perovskites.” The Journal of Physical Chemistry Letters, vol. 14, no. 27, American Chemical Society, 2023, pp. 6309–14, doi:10.1021/acs.jpclett.3c01158. short: Y. Wei, A. Volosniev, D. Lorenc, A.A. Zhumekenov, O.M. Bakr, M. Lemeshko, Z. Alpichshev, The Journal of Physical Chemistry Letters 14 (2023) 6309–6314. date_created: 2023-07-18T11:13:17Z date_published: 2023-07-05T00:00:00Z date_updated: 2023-07-19T06:59:19Z day: '05' ddc: - '530' department: - _id: MiLe - _id: ZhAl doi: 10.1021/acs.jpclett.3c01158 ec_funded: 1 external_id: arxiv: - '2304.14198' isi: - '001022811500001' file: - access_level: open_access checksum: c0c040063f06a51b9c463adc504f1a23 content_type: application/pdf creator: dernst date_created: 2023-07-19T06:55:39Z date_updated: 2023-07-19T06:55:39Z file_id: '13253' file_name: 2023_JourPhysChemistry_Wei.pdf file_size: 2121252 relation: main_file success: 1 file_date_updated: 2023-07-19T06:55:39Z has_accepted_license: '1' intvolume: ' 14' isi: 1 issue: '27' keyword: - General Materials Science - Physical and Theoretical Chemistry language: - iso: eng month: '07' oa: 1 oa_version: Published Version page: 6309-6314 project: - _id: 2688CF98-B435-11E9-9278-68D0E5697425 call_identifier: H2020 grant_number: '801770' name: 'Angulon: physics and applications of a new quasiparticle' publication: The Journal of Physical Chemistry Letters publication_identifier: eissn: - 1948-7185 publication_status: published publisher: American Chemical Society quality_controlled: '1' status: public title: Bond polarizability as a probe of local crystal fields in hybrid lead-halide perovskites tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 14 year: '2023' ... --- _id: '14321' abstract: - lang: eng text: We demonstrate the possibility of a coupling between the magnetization direction of a ferromagnet and the tilting angle of adsorbed achiral molecules. To illustrate the mechanism of the coupling, we analyze a minimal Stoner model that includes Rashba spin–orbit coupling due to the electric field on the surface of the ferromagnet. The proposed mechanism allows us to study magnetic anisotropy of the system with an extended Stoner–Wohlfarth model and argue that adsorbed achiral molecules can change magnetocrystalline anisotropy of the substrate. Our research aims to motivate further experimental studies of the current-free chirality induced spin selectivity effect involving both enantiomers. acknowledgement: "We thank Zhanybek Alpichshev, Mohammad Reza Safari, Binghai Yan, and Yossi Paltiel for enlightening discussions.\r\nM.L. acknowledges support from the European Research Council (ERC) Starting Grant No. 801770 (ANGULON). A. C. received funding from the European Union’s Horizon Europe research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 101062862 - NeqMolRot." article_number: '104103' article_processing_charge: Yes (in subscription journal) article_type: original author: - first_name: Ragheed full_name: Al Hyder, Ragheed id: d1c405be-ae15-11ed-8510-ccf53278162e last_name: Al Hyder - first_name: Alberto full_name: Cappellaro, Alberto id: 9d13b3cb-30a2-11eb-80dc-f772505e8660 last_name: Cappellaro orcid: 0000-0001-6110-2359 - first_name: Mikhail full_name: Lemeshko, Mikhail id: 37CB05FA-F248-11E8-B48F-1D18A9856A87 last_name: Lemeshko orcid: 0000-0002-6990-7802 - first_name: Artem full_name: Volosniev, Artem id: 37D278BC-F248-11E8-B48F-1D18A9856A87 last_name: Volosniev orcid: 0000-0003-0393-5525 citation: ama: Al Hyder R, Cappellaro A, Lemeshko M, Volosniev A. Achiral dipoles on a ferromagnet can affect its magnetization direction. The Journal of Chemical Physics. 2023;159(10). doi:10.1063/5.0165806 apa: Al Hyder, R., Cappellaro, A., Lemeshko, M., & Volosniev, A. (2023). Achiral dipoles on a ferromagnet can affect its magnetization direction. The Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0165806 chicago: Al Hyder, Ragheed, Alberto Cappellaro, Mikhail Lemeshko, and Artem Volosniev. “Achiral Dipoles on a Ferromagnet Can Affect Its Magnetization Direction.” The Journal of Chemical Physics. AIP Publishing, 2023. https://doi.org/10.1063/5.0165806. ieee: R. Al Hyder, A. Cappellaro, M. Lemeshko, and A. Volosniev, “Achiral dipoles on a ferromagnet can affect its magnetization direction,” The Journal of Chemical Physics, vol. 159, no. 10. AIP Publishing, 2023. ista: Al Hyder R, Cappellaro A, Lemeshko M, Volosniev A. 2023. Achiral dipoles on a ferromagnet can affect its magnetization direction. The Journal of Chemical Physics. 159(10), 104103. mla: Al Hyder, Ragheed, et al. “Achiral Dipoles on a Ferromagnet Can Affect Its Magnetization Direction.” The Journal of Chemical Physics, vol. 159, no. 10, 104103, AIP Publishing, 2023, doi:10.1063/5.0165806. short: R. Al Hyder, A. Cappellaro, M. Lemeshko, A. Volosniev, The Journal of Chemical Physics 159 (2023). date_created: 2023-09-13T09:25:09Z date_published: 2023-09-11T00:00:00Z date_updated: 2023-09-20T09:48:12Z day: '11' ddc: - '530' department: - _id: MiLe doi: 10.1063/5.0165806 ec_funded: 1 external_id: arxiv: - '2306.17592' pmid: - '37694742' file: - access_level: open_access checksum: 507ab65ab29e2c987c94cabad7c5370b content_type: application/pdf creator: acappell date_created: 2023-09-13T09:34:20Z date_updated: 2023-09-13T09:34:20Z file_id: '14322' file_name: 104103_1_5.0165806.pdf file_size: 5749653 relation: main_file success: 1 file_date_updated: 2023-09-13T09:34:20Z has_accepted_license: '1' intvolume: ' 159' issue: '10' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng month: '09' oa: 1 oa_version: Published Version pmid: 1 project: - _id: bd7b5202-d553-11ed-ba76-9b1c1b258338 grant_number: '101062862' name: Non-equilibrium Field Theory of Molecular Rotations - _id: 2688CF98-B435-11E9-9278-68D0E5697425 call_identifier: H2020 grant_number: '801770' name: 'Angulon: physics and applications of a new quasiparticle' publication: The Journal of Chemical Physics publication_identifier: eissn: - 1089-7690 issn: - 0021-9606 publication_status: published publisher: AIP Publishing quality_controlled: '1' scopus_import: '1' status: public title: Achiral dipoles on a ferromagnet can affect its magnetization direction tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 159 year: '2023' ... --- _id: '14701' article_processing_charge: No article_type: review author: - first_name: Lynden A. full_name: Archer, Lynden A. last_name: Archer - first_name: Peter G. full_name: Bruce, Peter G. last_name: Bruce - first_name: Ernesto J. full_name: Calvo, Ernesto J. last_name: Calvo - first_name: Daniel full_name: Dewar, Daniel last_name: Dewar - first_name: James H. J. full_name: Ellison, James H. J. last_name: Ellison - first_name: Stefan Alexander full_name: Freunberger, Stefan Alexander id: A8CA28E6-CE23-11E9-AD2D-EC27E6697425 last_name: Freunberger orcid: 0000-0003-2902-5319 - first_name: Xiangwen full_name: Gao, Xiangwen last_name: Gao - first_name: Laurence J. full_name: Hardwick, Laurence J. last_name: Hardwick - first_name: Gabriela full_name: Horwitz, Gabriela last_name: Horwitz - first_name: Jürgen full_name: Janek, Jürgen last_name: Janek - first_name: Lee R. full_name: Johnson, Lee R. last_name: Johnson - first_name: Jack W. full_name: Jordan, Jack W. last_name: Jordan - first_name: Shoichi full_name: Matsuda, Shoichi last_name: Matsuda - first_name: Svetlana full_name: Menkin, Svetlana last_name: Menkin - first_name: Soumyadip full_name: Mondal, Soumyadip id: d25d21ef-dc8d-11ea-abe3-ec4576307f48 last_name: Mondal - first_name: Qianyuan full_name: Qiu, Qianyuan last_name: Qiu - first_name: Thukshan full_name: Samarakoon, Thukshan last_name: Samarakoon - first_name: Israel full_name: Temprano, Israel last_name: Temprano - first_name: Kohei full_name: Uosaki, Kohei last_name: Uosaki - first_name: Ganesh full_name: Vailaya, Ganesh last_name: Vailaya - first_name: Eric D. full_name: Wachsman, Eric D. last_name: Wachsman - first_name: Yiying full_name: Wu, Yiying last_name: Wu - first_name: Shen full_name: Ye, Shen last_name: Ye citation: ama: 'Archer LA, Bruce PG, Calvo EJ, et al. Towards practical metal–oxygen batteries: General discussion. Faraday Discussions. 2023. doi:10.1039/d3fd90062b' apa: 'Archer, L. A., Bruce, P. G., Calvo, E. J., Dewar, D., Ellison, J. H. J., Freunberger, S. A., … Ye, S. (2023). Towards practical metal–oxygen batteries: General discussion. Faraday Discussions. Royal Society of Chemistry. https://doi.org/10.1039/d3fd90062b' chicago: 'Archer, Lynden A., Peter G. Bruce, Ernesto J. Calvo, Daniel Dewar, James H. J. Ellison, Stefan Alexander Freunberger, Xiangwen Gao, et al. “Towards Practical Metal–Oxygen Batteries: General Discussion.” Faraday Discussions. Royal Society of Chemistry, 2023. https://doi.org/10.1039/d3fd90062b.' ieee: 'L. A. Archer et al., “Towards practical metal–oxygen batteries: General discussion,” Faraday Discussions. Royal Society of Chemistry, 2023.' ista: 'Archer LA, Bruce PG, Calvo EJ, Dewar D, Ellison JHJ, Freunberger SA, Gao X, Hardwick LJ, Horwitz G, Janek J, Johnson LR, Jordan JW, Matsuda S, Menkin S, Mondal S, Qiu Q, Samarakoon T, Temprano I, Uosaki K, Vailaya G, Wachsman ED, Wu Y, Ye S. 2023. Towards practical metal–oxygen batteries: General discussion. Faraday Discussions.' mla: 'Archer, Lynden A., et al. “Towards Practical Metal–Oxygen Batteries: General Discussion.” Faraday Discussions, Royal Society of Chemistry, 2023, doi:10.1039/d3fd90062b.' short: L.A. Archer, P.G. Bruce, E.J. Calvo, D. Dewar, J.H.J. Ellison, S.A. Freunberger, X. Gao, L.J. Hardwick, G. Horwitz, J. Janek, L.R. Johnson, J.W. Jordan, S. Matsuda, S. Menkin, S. Mondal, Q. Qiu, T. Samarakoon, I. Temprano, K. Uosaki, G. Vailaya, E.D. Wachsman, Y. Wu, S. Ye, Faraday Discussions (2023). date_created: 2023-12-20T10:48:09Z date_published: 2023-12-19T00:00:00Z date_updated: 2023-12-20T11:54:06Z day: '19' department: - _id: StFr doi: 10.1039/d3fd90062b keyword: - Physical and Theoretical Chemistry language: - iso: eng month: '12' oa_version: None publication: Faraday Discussions publication_identifier: eissn: - 1364-5498 issn: - 1359-6640 publication_status: epub_ahead publisher: Royal Society of Chemistry quality_controlled: '1' status: public title: 'Towards practical metal–oxygen batteries: General discussion' type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 year: '2023' ... --- _id: '14702' article_processing_charge: No article_type: review author: - first_name: Gary A. full_name: Attard, Gary A. last_name: Attard - first_name: Ernesto J. full_name: Calvo, Ernesto J. last_name: Calvo - first_name: Larry A. full_name: Curtiss, Larry A. last_name: Curtiss - first_name: Daniel full_name: Dewar, Daniel last_name: Dewar - first_name: James H. J. full_name: Ellison, James H. J. last_name: Ellison - first_name: Xiangwen full_name: Gao, Xiangwen last_name: Gao - first_name: Clare P. full_name: Grey, Clare P. last_name: Grey - first_name: Laurence J. full_name: Hardwick, Laurence J. last_name: Hardwick - first_name: Gabriela full_name: Horwitz, Gabriela last_name: Horwitz - first_name: Juergen full_name: Janek, Juergen last_name: Janek - first_name: Lee R. full_name: Johnson, Lee R. last_name: Johnson - first_name: Jack W. full_name: Jordan, Jack W. last_name: Jordan - first_name: Shoichi full_name: Matsuda, Shoichi last_name: Matsuda - first_name: Soumyadip full_name: Mondal, Soumyadip id: d25d21ef-dc8d-11ea-abe3-ec4576307f48 last_name: Mondal - first_name: Alex R. full_name: Neale, Alex R. last_name: Neale - first_name: Nagore full_name: Ortiz-Vitoriano, Nagore last_name: Ortiz-Vitoriano - first_name: Israel full_name: Temprano, Israel last_name: Temprano - first_name: Ganesh full_name: Vailaya, Ganesh last_name: Vailaya - first_name: Eric D. full_name: Wachsman, Eric D. last_name: Wachsman - first_name: Hsien-Hau full_name: Wang, Hsien-Hau last_name: Wang - first_name: Yiying full_name: Wu, Yiying last_name: Wu - first_name: Shen full_name: Ye, Shen last_name: Ye citation: ama: 'Attard GA, Calvo EJ, Curtiss LA, et al. Materials for stable metal–oxygen battery cathodes: general discussion. Faraday Discussions. 2023. doi:10.1039/d3fd90059b' apa: 'Attard, G. A., Calvo, E. J., Curtiss, L. A., Dewar, D., Ellison, J. H. J., Gao, X., … Ye, S. (2023). Materials for stable metal–oxygen battery cathodes: general discussion. Faraday Discussions. Royal Society of Chemistry. https://doi.org/10.1039/d3fd90059b' chicago: 'Attard, Gary A., Ernesto J. Calvo, Larry A. Curtiss, Daniel Dewar, James H. J. Ellison, Xiangwen Gao, Clare P. Grey, et al. “Materials for Stable Metal–Oxygen Battery Cathodes: General Discussion.” Faraday Discussions. Royal Society of Chemistry, 2023. https://doi.org/10.1039/d3fd90059b.' ieee: 'G. A. Attard et al., “Materials for stable metal–oxygen battery cathodes: general discussion,” Faraday Discussions. Royal Society of Chemistry, 2023.' ista: 'Attard GA, Calvo EJ, Curtiss LA, Dewar D, Ellison JHJ, Gao X, Grey CP, Hardwick LJ, Horwitz G, Janek J, Johnson LR, Jordan JW, Matsuda S, Mondal S, Neale AR, Ortiz-Vitoriano N, Temprano I, Vailaya G, Wachsman ED, Wang H-H, Wu Y, Ye S. 2023. Materials for stable metal–oxygen battery cathodes: general discussion. Faraday Discussions.' mla: 'Attard, Gary A., et al. “Materials for Stable Metal–Oxygen Battery Cathodes: General Discussion.” Faraday Discussions, Royal Society of Chemistry, 2023, doi:10.1039/d3fd90059b.' short: G.A. Attard, E.J. Calvo, L.A. Curtiss, D. Dewar, J.H.J. Ellison, X. Gao, C.P. Grey, L.J. Hardwick, G. Horwitz, J. Janek, L.R. Johnson, J.W. Jordan, S. Matsuda, S. Mondal, A.R. Neale, N. Ortiz-Vitoriano, I. Temprano, G. Vailaya, E.D. Wachsman, H.-H. Wang, Y. Wu, S. Ye, Faraday Discussions (2023). date_created: 2023-12-20T10:49:43Z date_published: 2023-12-18T00:00:00Z date_updated: 2023-12-20T11:58:12Z day: '18' department: - _id: StFr doi: 10.1039/d3fd90059b keyword: - Physical and Theoretical Chemistry language: - iso: eng month: '12' oa_version: None publication: Faraday Discussions publication_identifier: eissn: - 1364-5498 issn: - 1359-6640 publication_status: epub_ahead publisher: Royal Society of Chemistry quality_controlled: '1' status: public title: 'Materials for stable metal–oxygen battery cathodes: general discussion' type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 year: '2023' ... --- _id: '14776' abstract: - lang: eng text: Soluble chaperones residing in the endoplasmic reticulum (ER) play vitally important roles in folding and quality control of newly synthesized proteins that transiently pass through the ER en route to their final destinations. These soluble residents of the ER are themselves endowed with an ER retrieval signal that enables the cell to bring the escaped residents back from the Golgi. Here, by using purified proteins, we showed that Nicotiana tabacum phytaspase, a plant aspartate-specific protease, introduces two breaks at the C-terminus of the N. tabacum ER resident calreticulin-3. These cleavages resulted in removal of either a dipeptide or a hexapeptide from the C-terminus of calreticulin-3 encompassing part or all of the ER retrieval signal. Consistently, expression of the calreticulin-3 derivative mimicking the phytaspase cleavage product in Nicotiana benthamiana cells demonstrated loss of the ER accumulation of the protein. Notably, upon its escape from the ER, calreticulin-3 was further processed by an unknown protease(s) to generate the free N-terminal (N) domain of calreticulin-3, which was ultimately secreted into the apoplast. Our study thus identified a specific proteolytic enzyme capable of precise detachment of the ER retrieval signal from a plant ER resident protein, with implications for the further fate of the escaped resident. acknowledgement: "We thank C.U.T. Hellen for critically reading the manuscript. The MALDI MS facility and CLSM became available to us in the framework of Moscow State University Development Programs PNG 5.13 and PNR 5.13.\r\nThis work was funded by the Russian Science Foundation, grant numbers 19-14-00010 and 22-14-00071." article_number: '16527' article_processing_charge: Yes article_type: original author: - first_name: Anastasiia full_name: Teplova, Anastasiia id: e3736151-106c-11ec-b916-c2558e2762c6 last_name: Teplova - first_name: Artemii A. full_name: Pigidanov, Artemii A. last_name: Pigidanov - first_name: Marina V. full_name: Serebryakova, Marina V. last_name: Serebryakova - first_name: Sergei A. full_name: Golyshev, Sergei A. last_name: Golyshev - first_name: Raisa A. full_name: Galiullina, Raisa A. last_name: Galiullina - first_name: Nina V. full_name: Chichkova, Nina V. last_name: Chichkova - first_name: Andrey B. full_name: Vartapetian, Andrey B. last_name: Vartapetian citation: ama: Teplova A, Pigidanov AA, Serebryakova MV, et al. Phytaspase Is capable of detaching the endoplasmic reticulum retrieval signal from tobacco calreticulin-3. International Journal of Molecular Sciences. 2023;24(22). doi:10.3390/ijms242216527 apa: Teplova, A., Pigidanov, A. A., Serebryakova, M. V., Golyshev, S. A., Galiullina, R. A., Chichkova, N. V., & Vartapetian, A. B. (2023). Phytaspase Is capable of detaching the endoplasmic reticulum retrieval signal from tobacco calreticulin-3. International Journal of Molecular Sciences. MDPI. https://doi.org/10.3390/ijms242216527 chicago: Teplova, Anastasiia, Artemii A. Pigidanov, Marina V. Serebryakova, Sergei A. Golyshev, Raisa A. Galiullina, Nina V. Chichkova, and Andrey B. Vartapetian. “Phytaspase Is Capable of Detaching the Endoplasmic Reticulum Retrieval Signal from Tobacco Calreticulin-3.” International Journal of Molecular Sciences. MDPI, 2023. https://doi.org/10.3390/ijms242216527. ieee: A. Teplova et al., “Phytaspase Is capable of detaching the endoplasmic reticulum retrieval signal from tobacco calreticulin-3,” International Journal of Molecular Sciences, vol. 24, no. 22. MDPI, 2023. ista: Teplova A, Pigidanov AA, Serebryakova MV, Golyshev SA, Galiullina RA, Chichkova NV, Vartapetian AB. 2023. Phytaspase Is capable of detaching the endoplasmic reticulum retrieval signal from tobacco calreticulin-3. International Journal of Molecular Sciences. 24(22), 16527. mla: Teplova, Anastasiia, et al. “Phytaspase Is Capable of Detaching the Endoplasmic Reticulum Retrieval Signal from Tobacco Calreticulin-3.” International Journal of Molecular Sciences, vol. 24, no. 22, 16527, MDPI, 2023, doi:10.3390/ijms242216527. short: A. Teplova, A.A. Pigidanov, M.V. Serebryakova, S.A. Golyshev, R.A. Galiullina, N.V. Chichkova, A.B. Vartapetian, International Journal of Molecular Sciences 24 (2023). date_created: 2024-01-10T09:24:35Z date_published: 2023-11-01T00:00:00Z date_updated: 2024-01-10T13:41:10Z day: '01' ddc: - '580' department: - _id: JiFr doi: 10.3390/ijms242216527 external_id: isi: - '001113792600001' pmid: - '38003717' file: - access_level: open_access checksum: 4df7d206ba022b7f54eff1f0aec1659a content_type: application/pdf creator: dernst date_created: 2024-01-10T13:39:42Z date_updated: 2024-01-10T13:39:42Z file_id: '14791' file_name: 2023_IJMS_Teplova.pdf file_size: 2637784 relation: main_file success: 1 file_date_updated: 2024-01-10T13:39:42Z has_accepted_license: '1' intvolume: ' 24' isi: 1 issue: '22' keyword: - Inorganic Chemistry - Organic Chemistry - Physical and Theoretical Chemistry - Computer Science Applications - Spectroscopy - Molecular Biology - General Medicine - Catalysis language: - iso: eng month: '11' oa: 1 oa_version: Published Version pmid: 1 publication: International Journal of Molecular Sciences publication_identifier: issn: - 1422-0067 publication_status: published publisher: MDPI quality_controlled: '1' status: public title: Phytaspase Is capable of detaching the endoplasmic reticulum retrieval signal from tobacco calreticulin-3 tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 24 year: '2023' ... --- _id: '14831' abstract: - lang: eng text: Catalysis, the acceleration of product formation by a substance that is left unchanged, typically results from multiple elementary processes, including diffusion of the reactants toward the catalyst, chemical steps, and release of the products. While efforts to design catalysts are often focused on accelerating the chemical reaction on the catalyst, catalysis is a global property of the catalytic cycle that involves all processes. These are controlled by both intrinsic parameters such as the composition and shape of the catalyst and extrinsic parameters such as the concentration of the chemical species at play. We examine here the conditions that catalysis imposes on the different steps of a reaction cycle and the respective role of intrinsic and extrinsic parameters of the system on the emergence of catalysis by using an approach based on first-passage times. We illustrate this approach for various decompositions of a catalytic cycle into elementary steps, including non-Markovian decompositions, which are useful when the presence and nature of intermediate states are a priori unknown. Our examples cover different types of reactions and clarify the constraints on elementary steps and the impact of species concentrations on catalysis. acknowledgement: We acknowledge funding from ANR-22-CE06-0037-02. This work has received funding from the European Unions Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant agreement No. 754387. article_processing_charge: No article_type: original author: - first_name: Yann full_name: Sakref, Yann last_name: Sakref - first_name: Maitane full_name: Muñoz Basagoiti, Maitane id: 1a8a7950-82cd-11ed-bd4f-9624c913a607 last_name: Muñoz Basagoiti orcid: 0000-0003-1483-1457 - first_name: Zorana full_name: Zeravcic, Zorana last_name: Zeravcic - first_name: Olivier full_name: Rivoire, Olivier last_name: Rivoire citation: ama: Sakref Y, Muñoz Basagoiti M, Zeravcic Z, Rivoire O. On kinetic constraints that catalysis imposes on elementary processes. The Journal of Physical Chemistry B. 2023;127(51):10950-10959. doi:10.1021/acs.jpcb.3c04627 apa: Sakref, Y., Muñoz Basagoiti, M., Zeravcic, Z., & Rivoire, O. (2023). On kinetic constraints that catalysis imposes on elementary processes. The Journal of Physical Chemistry B. American Chemical Society. https://doi.org/10.1021/acs.jpcb.3c04627 chicago: Sakref, Yann, Maitane Muñoz Basagoiti, Zorana Zeravcic, and Olivier Rivoire. “On Kinetic Constraints That Catalysis Imposes on Elementary Processes.” The Journal of Physical Chemistry B. American Chemical Society, 2023. https://doi.org/10.1021/acs.jpcb.3c04627. ieee: Y. Sakref, M. Muñoz Basagoiti, Z. Zeravcic, and O. Rivoire, “On kinetic constraints that catalysis imposes on elementary processes,” The Journal of Physical Chemistry B, vol. 127, no. 51. American Chemical Society, pp. 10950–10959, 2023. ista: Sakref Y, Muñoz Basagoiti M, Zeravcic Z, Rivoire O. 2023. On kinetic constraints that catalysis imposes on elementary processes. The Journal of Physical Chemistry B. 127(51), 10950–10959. mla: Sakref, Yann, et al. “On Kinetic Constraints That Catalysis Imposes on Elementary Processes.” The Journal of Physical Chemistry B, vol. 127, no. 51, American Chemical Society, 2023, pp. 10950–59, doi:10.1021/acs.jpcb.3c04627. short: Y. Sakref, M. Muñoz Basagoiti, Z. Zeravcic, O. Rivoire, The Journal of Physical Chemistry B 127 (2023) 10950–10959. date_created: 2024-01-18T07:47:11Z date_published: 2023-12-13T00:00:00Z date_updated: 2024-01-23T07:58:27Z day: '13' department: - _id: AnSa doi: 10.1021/acs.jpcb.3c04627 external_id: arxiv: - '2312.15940' isi: - '001134068000001' intvolume: ' 127' isi: 1 issue: '51' keyword: - Materials Chemistry - Surfaces - Coatings and Films - Physical and Theoretical Chemistry language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.48550/arXiv.2312.15940 month: '12' oa: 1 oa_version: Preprint page: 10950-10959 publication: The Journal of Physical Chemistry B publication_identifier: eissn: - 1520-5207 issn: - 1520-6106 publication_status: published publisher: American Chemical Society quality_controlled: '1' status: public title: On kinetic constraints that catalysis imposes on elementary processes type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 127 year: '2023' ... --- _id: '13044' abstract: - lang: eng text: Singlet oxygen (1O2) formation is now recognised as a key aspect of non-aqueous oxygen redox chemistry. For identifying 1O2, chemical trapping via 9,10-dimethylanthracene (DMA) to form the endoperoxide (DMA-O2) has become the mainstay method due to its sensitivity, selectivity, and ease of use. While DMA has been shown to be selective for 1O2, rather than forming DMA-O2 with a wide variety of potentially reactive O-containing species, false positives might hypothetically be obtained in the presence of previously overlooked species. Here, we first give unequivocal direct spectroscopic proof by the 1O2-specific near infrared (NIR) emission at 1270 nm for the previously proposed 1O2 formation pathways, which centre around superoxide disproportionation. We then show that peroxocarbonates, common intermediates in metal-O2 and metal carbonate electrochemistry, do not produce false-positive DMA-O2. Moreover, we identify a previously unreported 1O2-forming pathway through the reaction of CO2 with superoxide. Overall, we give unequivocal proof for 1O2 formation in non-aqueous oxygen redox and show that chemical trapping with DMA is a reliable method to assess 1O2 formation. article_processing_charge: Yes (via OA deal) article_type: original author: - first_name: Soumyadip full_name: Mondal, Soumyadip id: d25d21ef-dc8d-11ea-abe3-ec4576307f48 last_name: Mondal - first_name: Rajesh B full_name: Jethwa, Rajesh B id: 4cc538d5-803f-11ed-ab7e-8139573aad8f last_name: Jethwa orcid: 0000-0002-0404-4356 - first_name: Bhargavi full_name: Pant, Bhargavi id: 50c64d4d-eb97-11eb-a6c2-d33e5e14f112 last_name: Pant - first_name: Robert full_name: Hauschild, Robert id: 4E01D6B4-F248-11E8-B48F-1D18A9856A87 last_name: Hauschild orcid: 0000-0001-9843-3522 - first_name: Stefan Alexander full_name: Freunberger, Stefan Alexander id: A8CA28E6-CE23-11E9-AD2D-EC27E6697425 last_name: Freunberger orcid: 0000-0003-2902-5319 citation: ama: 'Mondal S, Jethwa RB, Pant B, Hauschild R, Freunberger SA. Singlet oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence for formation pathways and reliability of chemical probes. Faraday Discussions. 2023. doi:10.1039/d3fd00088e' apa: 'Mondal, S., Jethwa, R. B., Pant, B., Hauschild, R., & Freunberger, S. A. (2023). Singlet oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence for formation pathways and reliability of chemical probes. Faraday Discussions. Royal Society of Chemistry. https://doi.org/10.1039/d3fd00088e' chicago: 'Mondal, Soumyadip, Rajesh B Jethwa, Bhargavi Pant, Robert Hauschild, and Stefan Alexander Freunberger. “Singlet Oxygen in Non-Aqueous Oxygen Redox: Direct Spectroscopic Evidence for Formation Pathways and Reliability of Chemical Probes.” Faraday Discussions. Royal Society of Chemistry, 2023. https://doi.org/10.1039/d3fd00088e.' ieee: 'S. Mondal, R. B. Jethwa, B. Pant, R. Hauschild, and S. A. Freunberger, “Singlet oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence for formation pathways and reliability of chemical probes,” Faraday Discussions. Royal Society of Chemistry, 2023.' ista: 'Mondal S, Jethwa RB, Pant B, Hauschild R, Freunberger SA. 2023. Singlet oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence for formation pathways and reliability of chemical probes. Faraday Discussions.' mla: 'Mondal, Soumyadip, et al. “Singlet Oxygen in Non-Aqueous Oxygen Redox: Direct Spectroscopic Evidence for Formation Pathways and Reliability of Chemical Probes.” Faraday Discussions, Royal Society of Chemistry, 2023, doi:10.1039/d3fd00088e.' short: S. Mondal, R.B. Jethwa, B. Pant, R. Hauschild, S.A. Freunberger, Faraday Discussions (2023). date_created: 2023-05-22T06:53:34Z date_published: 2023-05-17T00:00:00Z date_updated: 2024-03-20T13:10:00Z day: '17' department: - _id: StFr - _id: Bio doi: 10.1039/d3fd00088e external_id: isi: - '001070423500001' isi: 1 keyword: - Physical and Theoretical Chemistry language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.1039/d3fd00088e month: '05' oa: 1 oa_version: Published Version publication: Faraday Discussions publication_identifier: eissn: - 1364-5498 issn: - 1359-6640 publication_status: epub_ahead publisher: Royal Society of Chemistry quality_controlled: '1' status: public title: 'Singlet oxygen in non-aqueous oxygen redox: Direct spectroscopic evidence for formation pathways and reliability of chemical probes' tmp: image: /images/cc_by_nc.png legal_code_url: https://creativecommons.org/licenses/by-nc/4.0/legalcode name: Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0) short: CC BY-NC (4.0) type: journal_article user_id: 3E5EF7F0-F248-11E8-B48F-1D18A9856A87 year: '2023' ... --- _id: '12938' abstract: - lang: eng text: In this work, a feed-forward artificial neural network (FF-ANN) design capable of locating eigensolutions to Schrödinger's equation via self-supervised learning is outlined. Based on the input potential determining the nature of the quantum problem, the presented FF-ANN strategy identifies valid solutions solely by minimizing Schrödinger's equation encoded in a suitably designed global loss function. In addition to benchmark calculations of prototype systems with known analytical solutions, the outlined methodology was also applied to experimentally accessible quantum systems, such as the vibrational states of molecular hydrogen H2 and its isotopologues HD and D2 as well as the torsional tunnel splitting in the phenol molecule. It is shown that in conjunction with the use of SIREN activation functions a high accuracy in the energy eigenvalues and wavefunctions is achieved without the requirement to adjust the implementation to the vastly different range of input potentials, thereby even considering problems under periodic boundary conditions. article_processing_charge: No article_type: original author: - first_name: Jakob full_name: Gamper, Jakob last_name: Gamper - first_name: Florian full_name: Kluibenschedl, Florian id: 7499e70e-eb2c-11ec-b98b-f925648bc9d9 last_name: Kluibenschedl - first_name: Alexander K. H. full_name: Weiss, Alexander K. H. last_name: Weiss - first_name: Thomas S. full_name: Hofer, Thomas S. last_name: Hofer citation: ama: Gamper J, Kluibenschedl F, Weiss AKH, Hofer TS. From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems. Physical Chemistry Chemical Physics. 2022;24(41):25191-25202. doi:10.1039/d2cp03921d apa: Gamper, J., Kluibenschedl, F., Weiss, A. K. H., & Hofer, T. S. (2022). From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems. Physical Chemistry Chemical Physics. Royal Society of Chemistry. https://doi.org/10.1039/d2cp03921d chicago: Gamper, Jakob, Florian Kluibenschedl, Alexander K. H. Weiss, and Thomas S. Hofer. “From Vibrational Spectroscopy and Quantum Tunnelling to Periodic Band Structures – a Self-Supervised, All-Purpose Neural Network Approach to General Quantum Problems.” Physical Chemistry Chemical Physics. Royal Society of Chemistry, 2022. https://doi.org/10.1039/d2cp03921d. ieee: J. Gamper, F. Kluibenschedl, A. K. H. Weiss, and T. S. Hofer, “From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems,” Physical Chemistry Chemical Physics, vol. 24, no. 41. Royal Society of Chemistry, pp. 25191–25202, 2022. ista: Gamper J, Kluibenschedl F, Weiss AKH, Hofer TS. 2022. From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems. Physical Chemistry Chemical Physics. 24(41), 25191–25202. mla: Gamper, Jakob, et al. “From Vibrational Spectroscopy and Quantum Tunnelling to Periodic Band Structures – a Self-Supervised, All-Purpose Neural Network Approach to General Quantum Problems.” Physical Chemistry Chemical Physics, vol. 24, no. 41, Royal Society of Chemistry, 2022, pp. 25191–202, doi:10.1039/d2cp03921d. short: J. Gamper, F. Kluibenschedl, A.K.H. Weiss, T.S. Hofer, Physical Chemistry Chemical Physics 24 (2022) 25191–25202. date_created: 2023-05-10T14:48:46Z date_published: 2022-10-04T00:00:00Z date_updated: 2023-05-15T07:54:08Z day: '04' doi: 10.1039/d2cp03921d extern: '1' external_id: pmid: - '36254856' intvolume: ' 24' issue: '41' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.1039/D2CP03921D month: '10' oa: 1 oa_version: Published Version page: 25191-25202 pmid: 1 publication: Physical Chemistry Chemical Physics publication_identifier: issn: - 1463-9076 - 1463-9084 publication_status: published publisher: Royal Society of Chemistry quality_controlled: '1' scopus_import: '1' status: public title: From vibrational spectroscopy and quantum tunnelling to periodic band structures – a self-supervised, all-purpose neural network approach to general quantum problems type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 24 year: '2022' ... --- _id: '12249' abstract: - lang: eng text: 'The chemical potential of a component in a solution is defined as the free energy change as the amount of that component changes. Computing this fundamental thermodynamic property from atomistic simulations is notoriously difficult because of the convergence issues involved in free energy methods and finite size effects. This Communication presents the so-called S0 method, which can be used to obtain chemical potentials from static structure factors computed from equilibrium molecular dynamics simulations under the isothermal–isobaric ensemble. This new method is demonstrated on the systems of binary Lennard-Jones particles, urea–water mixtures, a NaCl aqueous solution, and a high-pressure carbon–hydrogen mixture. ' acknowledgement: I thank Daan Frenkel for providing feedback on an early draft and for stimulating discussions, Debashish Mukherji and Robinson Cortes-Huerto for sharing the trajectories for urea–water mixtures, and Aleks Reinhardt for useful suggestions on the manuscript. article_number: '121101' article_processing_charge: No article_type: original author: - first_name: Bingqing full_name: Cheng, Bingqing id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 last_name: Cheng orcid: 0000-0002-3584-9632 citation: ama: Cheng B. Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. 2022;157(12). doi:10.1063/5.0107059 apa: Cheng, B. (2022). Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0107059 chicago: Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure Factors.” The Journal of Chemical Physics. AIP Publishing, 2022. https://doi.org/10.1063/5.0107059. ieee: B. Cheng, “Computing chemical potentials of solutions from structure factors,” The Journal of Chemical Physics, vol. 157, no. 12. AIP Publishing, 2022. ista: Cheng B. 2022. Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. 157(12), 121101. mla: Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure Factors.” The Journal of Chemical Physics, vol. 157, no. 12, 121101, AIP Publishing, 2022, doi:10.1063/5.0107059. short: B. Cheng, The Journal of Chemical Physics 157 (2022). date_created: 2023-01-16T09:56:20Z date_published: 2022-09-30T00:00:00Z date_updated: 2023-08-04T09:43:11Z day: '30' ddc: - '530' - '540' department: - _id: BiCh doi: 10.1063/5.0107059 external_id: isi: - '000862856000003' file: - access_level: open_access checksum: b0915b706568a663a9a372fca24adf35 content_type: application/pdf creator: dernst date_created: 2023-01-30T09:07:00Z date_updated: 2023-01-30T09:07:00Z file_id: '12441' file_name: 2022_JourChemPhysics_Cheng.pdf file_size: 4402384 relation: main_file success: 1 file_date_updated: 2023-01-30T09:07:00Z has_accepted_license: '1' intvolume: ' 157' isi: 1 issue: '12' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng month: '09' oa: 1 oa_version: Published Version publication: The Journal of Chemical Physics publication_identifier: eissn: - 1089-7690 issn: - 0021-9606 publication_status: published publisher: AIP Publishing quality_controlled: '1' related_material: link: - relation: software url: https://github.com/ BingqingCheng/S0 scopus_import: '1' status: public title: Computing chemical potentials of solutions from structure factors tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: 4359f0d1-fa6c-11eb-b949-802e58b17ae8 volume: 157 year: '2022' ... --- _id: '11400' abstract: - lang: eng text: By varying the concentration of molecules in the cytoplasm or on the membrane, cells can induce the formation of condensates and liquid droplets, similar to phase separation. Their thermodynamics, much studied, depends on the mutual interactions between microscopic constituents. Here, we focus on the kinetics and size control of 2D clusters, forming on membranes. Using molecular dynamics of patchy colloids, we model a system of two species of proteins, giving origin to specific heterotypic bonds. We find that concentrations, together with valence and bond strength, control both the size and the growth time rate of the clusters. In particular, if one species is in large excess, it gradually saturates the binding sites of the other species; the system then becomes kinetically arrested and cluster coarsening slows down or stops, thus yielding effective size selection. This phenomenology is observed both in solid and fluid clusters, which feature additional generic homotypic interactions and are reminiscent of the ones observed on biological membranes. acknowledgement: "The authors thank Longhui Zeng and Xiaolei Su (Yale University) for bringing the topic to their attention and for useful comments. This work has received funding from the European Research Council under the European Union’s Horizon\r\n2020 research and innovation program (ERC Grant No. 802960 and Marie Skłodowska-Curie Grant No. 101034413). The authors are grateful to the UK Materials and Molecular Modeling Hub for computational resources, which is partially funded by EPSRC (Grant Nos. EP/P020194/1 and EP/T022213/1). The authors acknowledge support from ISTA and from the Royal Society (Grant No. UF160266)." article_number: '194902' article_processing_charge: No article_type: original author: - first_name: Ivan full_name: Palaia, Ivan id: 9c805cd2-4b75-11ec-a374-db6dd0ed57fa last_name: Palaia orcid: ' 0000-0002-8843-9485 ' - first_name: Anđela full_name: Šarić, Anđela id: bf63d406-f056-11eb-b41d-f263a6566d8b last_name: Šarić orcid: 0000-0002-7854-2139 citation: ama: Palaia I, Šarić A. Controlling cluster size in 2D phase-separating binary mixtures with specific interactions. The Journal of Chemical Physics. 2022;156(19). doi:10.1063/5.0087769 apa: Palaia, I., & Šarić, A. (2022). Controlling cluster size in 2D phase-separating binary mixtures with specific interactions. The Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0087769 chicago: Palaia, Ivan, and Anđela Šarić. “Controlling Cluster Size in 2D Phase-Separating Binary Mixtures with Specific Interactions.” The Journal of Chemical Physics. AIP Publishing, 2022. https://doi.org/10.1063/5.0087769. ieee: I. Palaia and A. Šarić, “Controlling cluster size in 2D phase-separating binary mixtures with specific interactions,” The Journal of Chemical Physics, vol. 156, no. 19. AIP Publishing, 2022. ista: Palaia I, Šarić A. 2022. Controlling cluster size in 2D phase-separating binary mixtures with specific interactions. The Journal of Chemical Physics. 156(19), 194902. mla: Palaia, Ivan, and Anđela Šarić. “Controlling Cluster Size in 2D Phase-Separating Binary Mixtures with Specific Interactions.” The Journal of Chemical Physics, vol. 156, no. 19, 194902, AIP Publishing, 2022, doi:10.1063/5.0087769. short: I. Palaia, A. Šarić, The Journal of Chemical Physics 156 (2022). date_created: 2022-05-22T17:04:48Z date_published: 2022-05-16T00:00:00Z date_updated: 2023-09-05T11:59:00Z day: '16' ddc: - '540' department: - _id: AnSa doi: 10.1063/5.0087769 ec_funded: 1 external_id: isi: - '000797236000004' file: - access_level: open_access checksum: 7fada58059676a4bb0944b82247af740 content_type: application/pdf creator: dernst date_created: 2022-05-23T07:45:33Z date_updated: 2022-05-23T07:45:33Z file_id: '11405' file_name: 2022_JourChemPhysics_Palaia.pdf file_size: 6387208 relation: main_file success: 1 file_date_updated: 2022-05-23T07:45:33Z has_accepted_license: '1' intvolume: ' 156' isi: 1 issue: '19' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng month: '05' oa: 1 oa_version: Published Version project: - _id: eba2549b-77a9-11ec-83b8-a81e493eae4e call_identifier: H2020 grant_number: '802960' name: 'Non-Equilibrium Protein Assembly: from Building Blocks to Biological Machines' - _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c call_identifier: H2020 grant_number: '101034413' name: 'IST-BRIDGE: International postdoctoral program' publication: The Journal of Chemical Physics publication_identifier: eissn: - 1089-7690 issn: - 0021-9606 publication_status: published publisher: AIP Publishing quality_controlled: '1' status: public title: Controlling cluster size in 2D phase-separating binary mixtures with specific interactions tmp: image: /images/cc_by.png legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0) short: CC BY (4.0) type: journal_article user_id: c635000d-4b10-11ee-a964-aac5a93f6ac1 volume: 156 year: '2022' ... --- _id: '12939' abstract: - lang: eng text: 'Linear tetrapyrroles, called phyllobilins, are obtained as major catabolites upon chlorophyll degradation. Primarily, colorless phylloleucobilins featuring four deconjugated pyrrole units were identified. Their yellow counterparts, phylloxanthobilins, were discovered more recently. Although the two catabolites differ only by one double bond, physicochemical properties are very distinct. Moreover, the presence of the double bond seems to enhance physiologically relevant bioactivities: in contrast to phylloleucobilin, we identified a potent anti-proliferative activity for a phylloxanthobilin, and show that this natural product induces apoptotic cell death and a cell cycle arrest in cancer cells. Interestingly, upon modifying inactive phylloleucobilin by esterification, an anti-proliferative activity can be observed that increases with the chain lengths of the alkyl esters. We provide first evidence for anti-cancer activity of phyllobilins, report a novel plant source for a phylloxanthobilin, and by using paper spray MS, show that these bioactive yellow chlorophyll catabolites are more prevalent in Nature than previously assumed.' article_processing_charge: No article_type: original author: - first_name: Cornelia A. full_name: Karg, Cornelia A. last_name: Karg - first_name: Pengyu full_name: Wang, Pengyu last_name: Wang - first_name: Florian full_name: Kluibenschedl, Florian id: 7499e70e-eb2c-11ec-b98b-f925648bc9d9 last_name: Kluibenschedl - first_name: Thomas full_name: Müller, Thomas last_name: Müller - first_name: Lars full_name: Allmendinger, Lars last_name: Allmendinger - first_name: Angelika M. full_name: Vollmar, Angelika M. last_name: Vollmar - first_name: Simone full_name: Moser, Simone last_name: Moser citation: ama: Karg CA, Wang P, Kluibenschedl F, et al. Phylloxanthobilins are abundant linear tetrapyrroles from chlorophyll breakdown with activities against cancer cells. European Journal of Organic Chemistry. 2020;2020(29):4499-4509. doi:10.1002/ejoc.202000692 apa: Karg, C. A., Wang, P., Kluibenschedl, F., Müller, T., Allmendinger, L., Vollmar, A. M., & Moser, S. (2020). Phylloxanthobilins are abundant linear tetrapyrroles from chlorophyll breakdown with activities against cancer cells. European Journal of Organic Chemistry. Wiley. https://doi.org/10.1002/ejoc.202000692 chicago: Karg, Cornelia A., Pengyu Wang, Florian Kluibenschedl, Thomas Müller, Lars Allmendinger, Angelika M. Vollmar, and Simone Moser. “Phylloxanthobilins Are Abundant Linear Tetrapyrroles from Chlorophyll Breakdown with Activities against Cancer Cells.” European Journal of Organic Chemistry. Wiley, 2020. https://doi.org/10.1002/ejoc.202000692. ieee: C. A. Karg et al., “Phylloxanthobilins are abundant linear tetrapyrroles from chlorophyll breakdown with activities against cancer cells,” European Journal of Organic Chemistry, vol. 2020, no. 29. Wiley, pp. 4499–4509, 2020. ista: Karg CA, Wang P, Kluibenschedl F, Müller T, Allmendinger L, Vollmar AM, Moser S. 2020. Phylloxanthobilins are abundant linear tetrapyrroles from chlorophyll breakdown with activities against cancer cells. European Journal of Organic Chemistry. 2020(29), 4499–4509. mla: Karg, Cornelia A., et al. “Phylloxanthobilins Are Abundant Linear Tetrapyrroles from Chlorophyll Breakdown with Activities against Cancer Cells.” European Journal of Organic Chemistry, vol. 2020, no. 29, Wiley, 2020, pp. 4499–509, doi:10.1002/ejoc.202000692. short: C.A. Karg, P. Wang, F. Kluibenschedl, T. Müller, L. Allmendinger, A.M. Vollmar, S. Moser, European Journal of Organic Chemistry 2020 (2020) 4499–4509. date_created: 2023-05-10T14:49:30Z date_published: 2020-08-09T00:00:00Z date_updated: 2023-05-15T07:57:14Z day: '09' doi: 10.1002/ejoc.202000692 extern: '1' intvolume: ' 2020' issue: '29' keyword: - Organic Chemistry - Physical and Theoretical Chemistry language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.1002/ejoc.202000692 month: '08' oa: 1 oa_version: Published Version page: 4499-4509 publication: European Journal of Organic Chemistry publication_identifier: issn: - 1434-193X - 1099-0690 publication_status: published publisher: Wiley quality_controlled: '1' scopus_import: '1' status: public title: Phylloxanthobilins are abundant linear tetrapyrroles from chlorophyll breakdown with activities against cancer cells type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 2020 year: '2020' ... --- _id: '8587' abstract: - lang: eng text: Inspired by the possibility to experimentally manipulate and enhance chemical reactivity in helium nanodroplets, we investigate the effective interaction and the resulting correlations between two diatomic molecules immersed in a bath of bosons. By analogy with the bipolaron, we introduce the biangulon quasiparticle describing two rotating molecules that align with respect to each other due to the effective attractive interaction mediated by the excitations of the bath. We study this system in different parameter regimes and apply several theoretical approaches to describe its properties. Using a Born–Oppenheimer approximation, we investigate the dependence of the effective intermolecular interaction on the rotational state of the two molecules. In the strong-coupling regime, a product-state ansatz shows that the molecules tend to have a strong alignment in the ground state. To investigate the system in the weak-coupling regime, we apply a one-phonon excitation variational ansatz, which allows us to access the energy spectrum. In comparison to the angulon quasiparticle, the biangulon shows shifted angulon instabilities and an additional spectral instability, where resonant angular momentum transfer between the molecules and the bath takes place. These features are proposed as an experimentally observable signature for the formation of the biangulon quasiparticle. Finally, by using products of single angulon and bare impurity wave functions as basis states, we introduce a diagonalization scheme that allows us to describe the transition from two separated angulons to a biangulon as a function of the distance between the two molecules. acknowledgement: We are grateful to Areg Ghazaryan for valuable discussions. M.L. acknowledges support from the Austrian Science Fund (FWF) under Project No. P29902-N27 and from the European Research Council (ERC) Starting Grant No. 801770 (ANGULON). G.B. acknowledges support from the Austrian Science Fund (FWF) under Project No. M2461-N27. A.D. acknowledges funding from the European Union’s Horizon 2020 research and innovation programme under the European Research Council (ERC) Grant Agreement No. 694227 and under the Marie Sklodowska-Curie Grant Agreement No. 836146. R.S. was supported by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy – EXC-2111 – 390814868. article_number: '164302' article_processing_charge: No article_type: original author: - first_name: Xiang full_name: Li, Xiang id: 4B7E523C-F248-11E8-B48F-1D18A9856A87 last_name: Li - first_name: Enderalp full_name: Yakaboylu, Enderalp id: 38CB71F6-F248-11E8-B48F-1D18A9856A87 last_name: Yakaboylu orcid: 0000-0001-5973-0874 - first_name: Giacomo full_name: Bighin, Giacomo id: 4CA96FD4-F248-11E8-B48F-1D18A9856A87 last_name: Bighin orcid: 0000-0001-8823-9777 - first_name: Richard full_name: Schmidt, Richard last_name: Schmidt - first_name: Mikhail full_name: Lemeshko, Mikhail id: 37CB05FA-F248-11E8-B48F-1D18A9856A87 last_name: Lemeshko orcid: 0000-0002-6990-7802 - first_name: Andreas full_name: Deuchert, Andreas id: 4DA65CD0-F248-11E8-B48F-1D18A9856A87 last_name: Deuchert orcid: 0000-0003-3146-6746 citation: ama: Li X, Yakaboylu E, Bighin G, Schmidt R, Lemeshko M, Deuchert A. Intermolecular forces and correlations mediated by a phonon bath. The Journal of Chemical Physics. 2020;152(16). doi:10.1063/1.5144759 apa: Li, X., Yakaboylu, E., Bighin, G., Schmidt, R., Lemeshko, M., & Deuchert, A. (2020). Intermolecular forces and correlations mediated by a phonon bath. The Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/1.5144759 chicago: Li, Xiang, Enderalp Yakaboylu, Giacomo Bighin, Richard Schmidt, Mikhail Lemeshko, and Andreas Deuchert. “Intermolecular Forces and Correlations Mediated by a Phonon Bath.” The Journal of Chemical Physics. AIP Publishing, 2020. https://doi.org/10.1063/1.5144759. ieee: X. Li, E. Yakaboylu, G. Bighin, R. Schmidt, M. Lemeshko, and A. Deuchert, “Intermolecular forces and correlations mediated by a phonon bath,” The Journal of Chemical Physics, vol. 152, no. 16. AIP Publishing, 2020. ista: Li X, Yakaboylu E, Bighin G, Schmidt R, Lemeshko M, Deuchert A. 2020. Intermolecular forces and correlations mediated by a phonon bath. The Journal of Chemical Physics. 152(16), 164302. mla: Li, Xiang, et al. “Intermolecular Forces and Correlations Mediated by a Phonon Bath.” The Journal of Chemical Physics, vol. 152, no. 16, 164302, AIP Publishing, 2020, doi:10.1063/1.5144759. short: X. Li, E. Yakaboylu, G. Bighin, R. Schmidt, M. Lemeshko, A. Deuchert, The Journal of Chemical Physics 152 (2020). date_created: 2020-09-30T10:33:17Z date_published: 2020-04-27T00:00:00Z date_updated: 2023-09-07T13:16:42Z day: '27' department: - _id: MiLe - _id: RoSe doi: 10.1063/1.5144759 ec_funded: 1 external_id: arxiv: - '1912.02658' isi: - '000530448300001' intvolume: ' 152' isi: 1 issue: '16' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng main_file_link: - open_access: '1' url: https://arxiv.org/abs/1912.02658 month: '04' oa: 1 oa_version: Preprint project: - _id: 26031614-B435-11E9-9278-68D0E5697425 call_identifier: FWF grant_number: P29902 name: Quantum rotations in the presence of a many-body environment - _id: 2688CF98-B435-11E9-9278-68D0E5697425 call_identifier: H2020 grant_number: '801770' name: 'Angulon: physics and applications of a new quasiparticle' - _id: 26986C82-B435-11E9-9278-68D0E5697425 call_identifier: FWF grant_number: M02641 name: A path-integral approach to composite impurities - _id: 25C6DC12-B435-11E9-9278-68D0E5697425 call_identifier: H2020 grant_number: '694227' name: Analysis of quantum many-body systems publication: The Journal of Chemical Physics publication_identifier: eissn: - 1089-7690 issn: - 0021-9606 publication_status: published publisher: AIP Publishing quality_controlled: '1' related_material: record: - id: '8958' relation: dissertation_contains status: public status: public title: Intermolecular forces and correlations mediated by a phonon bath type: journal_article user_id: c635000d-4b10-11ee-a964-aac5a93f6ac1 volume: 152 year: '2020' ... --- _id: '8412' abstract: - lang: eng text: Microsecond to millisecond timescale backbone dynamics of the amyloid core residues in Y145Stop human prion protein (PrP) fibrils were investigated by using 15N rotating frame (R1ρ) relaxation dispersion solid‐state nuclear magnetic resonance spectroscopy over a wide range of spin‐lock fields. Numerical simulations enabled the experimental relaxation dispersion profiles for most of the fibril core residues to be modelled by using a two‐state exchange process with a common exchange rate of 1000 s−1, corresponding to protein backbone motion on the timescale of 1 ms, and an excited‐state population of 2 %. We also found that the relaxation dispersion profiles for several amino acids positioned near the edges of the most structured regions of the amyloid core were better modelled by assuming somewhat higher excited‐state populations (∼5–15 %) and faster exchange rate constants, corresponding to protein backbone motions on the timescale of ∼100–300 μs. The slow backbone dynamics of the core residues were evaluated in the context of the structural model of human Y145Stop PrP amyloid. article_processing_charge: No article_type: original author: - first_name: Matthew D. full_name: Shannon, Matthew D. last_name: Shannon - first_name: Theint full_name: Theint, Theint last_name: Theint - first_name: Dwaipayan full_name: Mukhopadhyay, Dwaipayan last_name: Mukhopadhyay - first_name: Krystyna full_name: Surewicz, Krystyna last_name: Surewicz - first_name: Witold K. full_name: Surewicz, Witold K. last_name: Surewicz - first_name: Dominique full_name: Marion, Dominique last_name: Marion - first_name: Paul full_name: Schanda, Paul id: 7B541462-FAF6-11E9-A490-E8DFE5697425 last_name: Schanda orcid: 0000-0002-9350-7606 - first_name: Christopher P. full_name: Jaroniec, Christopher P. last_name: Jaroniec citation: ama: Shannon MD, Theint T, Mukhopadhyay D, et al. Conformational dynamics in the core of human Y145Stop prion protein amyloid probed by relaxation dispersion NMR. ChemPhysChem. 2019;20(2):311-317. doi:10.1002/cphc.201800779 apa: Shannon, M. D., Theint, T., Mukhopadhyay, D., Surewicz, K., Surewicz, W. K., Marion, D., … Jaroniec, C. P. (2019). Conformational dynamics in the core of human Y145Stop prion protein amyloid probed by relaxation dispersion NMR. ChemPhysChem. Wiley. https://doi.org/10.1002/cphc.201800779 chicago: Shannon, Matthew D., Theint Theint, Dwaipayan Mukhopadhyay, Krystyna Surewicz, Witold K. Surewicz, Dominique Marion, Paul Schanda, and Christopher P. Jaroniec. “Conformational Dynamics in the Core of Human Y145Stop Prion Protein Amyloid Probed by Relaxation Dispersion NMR.” ChemPhysChem. Wiley, 2019. https://doi.org/10.1002/cphc.201800779. ieee: M. D. Shannon et al., “Conformational dynamics in the core of human Y145Stop prion protein amyloid probed by relaxation dispersion NMR,” ChemPhysChem, vol. 20, no. 2. Wiley, pp. 311–317, 2019. ista: Shannon MD, Theint T, Mukhopadhyay D, Surewicz K, Surewicz WK, Marion D, Schanda P, Jaroniec CP. 2019. Conformational dynamics in the core of human Y145Stop prion protein amyloid probed by relaxation dispersion NMR. ChemPhysChem. 20(2), 311–317. mla: Shannon, Matthew D., et al. “Conformational Dynamics in the Core of Human Y145Stop Prion Protein Amyloid Probed by Relaxation Dispersion NMR.” ChemPhysChem, vol. 20, no. 2, Wiley, 2019, pp. 311–17, doi:10.1002/cphc.201800779. short: M.D. Shannon, T. Theint, D. Mukhopadhyay, K. Surewicz, W.K. Surewicz, D. Marion, P. Schanda, C.P. Jaroniec, ChemPhysChem 20 (2019) 311–317. date_created: 2020-09-17T10:29:43Z date_published: 2019-01-21T00:00:00Z date_updated: 2021-01-12T08:19:06Z day: '21' doi: 10.1002/cphc.201800779 extern: '1' external_id: pmid: - '30276945' intvolume: ' 20' issue: '2' keyword: - Physical and Theoretical Chemistry - Atomic and Molecular Physics - and Optics language: - iso: eng month: '01' oa_version: Submitted Version page: 311-317 pmid: 1 publication: ChemPhysChem publication_identifier: issn: - 1439-4235 publication_status: published publisher: Wiley quality_controlled: '1' status: public title: Conformational dynamics in the core of human Y145Stop prion protein amyloid probed by relaxation dispersion NMR type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 20 year: '2019' ... --- _id: '8411' abstract: - lang: eng text: 'Studying protein dynamics on microsecond‐to‐millisecond (μs‐ms) time scales can provide important insight into protein function. In magic‐angle‐spinning (MAS) NMR, μs dynamics can be visualized by R1p rotating‐frame relaxation dispersion experiments in different regimes of radio‐frequency field strengths: at low RF field strength, isotropic‐chemical‐shift fluctuation leads to “Bloch‐McConnell‐type” relaxation dispersion, while when the RF field approaches rotary resonance conditions bond angle fluctuations manifest as increased R1p rate constants (“Near‐Rotary‐Resonance Relaxation Dispersion”, NERRD). Here we explore the joint analysis of both regimes to gain comprehensive insight into motion in terms of geometric amplitudes, chemical‐shift changes, populations and exchange kinetics. We use a numerical simulation procedure to illustrate these effects and the potential of extracting exchange parameters, and apply the methodology to the study of a previously described conformational exchange process in microcrystalline ubiquitin.' article_processing_charge: No article_type: original author: - first_name: Dominique full_name: Marion, Dominique last_name: Marion - first_name: Diego F. full_name: Gauto, Diego F. last_name: Gauto - first_name: Isabel full_name: Ayala, Isabel last_name: Ayala - first_name: Karine full_name: Giandoreggio-Barranco, Karine last_name: Giandoreggio-Barranco - first_name: Paul full_name: Schanda, Paul id: 7B541462-FAF6-11E9-A490-E8DFE5697425 last_name: Schanda orcid: 0000-0002-9350-7606 citation: ama: Marion D, Gauto DF, Ayala I, Giandoreggio-Barranco K, Schanda P. Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance R1p relaxation-dispersion MAS NMR. ChemPhysChem. 2019;20(2):276-284. doi:10.1002/cphc.201800935 apa: Marion, D., Gauto, D. F., Ayala, I., Giandoreggio-Barranco, K., & Schanda, P. (2019). Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance R1p relaxation-dispersion MAS NMR. ChemPhysChem. Wiley. https://doi.org/10.1002/cphc.201800935 chicago: Marion, Dominique, Diego F. Gauto, Isabel Ayala, Karine Giandoreggio-Barranco, and Paul Schanda. “Microsecond Protein Dynamics from Combined Bloch-McConnell and Near-Rotary-Resonance R1p Relaxation-Dispersion MAS NMR.” ChemPhysChem. Wiley, 2019. https://doi.org/10.1002/cphc.201800935. ieee: D. Marion, D. F. Gauto, I. Ayala, K. Giandoreggio-Barranco, and P. Schanda, “Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance R1p relaxation-dispersion MAS NMR,” ChemPhysChem, vol. 20, no. 2. Wiley, pp. 276–284, 2019. ista: Marion D, Gauto DF, Ayala I, Giandoreggio-Barranco K, Schanda P. 2019. Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance R1p relaxation-dispersion MAS NMR. ChemPhysChem. 20(2), 276–284. mla: Marion, Dominique, et al. “Microsecond Protein Dynamics from Combined Bloch-McConnell and Near-Rotary-Resonance R1p Relaxation-Dispersion MAS NMR.” ChemPhysChem, vol. 20, no. 2, Wiley, 2019, pp. 276–84, doi:10.1002/cphc.201800935. short: D. Marion, D.F. Gauto, I. Ayala, K. Giandoreggio-Barranco, P. Schanda, ChemPhysChem 20 (2019) 276–284. date_created: 2020-09-17T10:29:36Z date_published: 2019-01-21T00:00:00Z date_updated: 2021-01-12T08:19:06Z day: '21' doi: 10.1002/cphc.201800935 extern: '1' external_id: pmid: - '30444575' intvolume: ' 20' issue: '2' keyword: - Physical and Theoretical Chemistry - Atomic and Molecular Physics - and Optics language: - iso: eng month: '01' oa_version: Submitted Version page: 276-284 pmid: 1 publication: ChemPhysChem publication_identifier: issn: - 1439-4235 publication_status: published publisher: Wiley quality_controlled: '1' status: public title: Microsecond protein dynamics from combined Bloch-McConnell and Near-Rotary-Resonance R1p relaxation-dispersion MAS NMR type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 20 year: '2019' ... --- _id: '10361' abstract: - lang: eng text: Understanding how normally soluble peptides and proteins aggregate to form amyloid fibrils is central to many areas of modern biomolecular science, ranging from the development of functional biomaterials to the design of rational therapeutic strategies against increasingly prevalent medical conditions such as Alzheimer's and Parkinson's diseases. As such, there is a great need to develop models to mechanistically describe how amyloid fibrils are formed from precursor peptides and proteins. Here we review and discuss how ideas and concepts from chemical reaction kinetics can help to achieve this objective. In particular, we show how a combination of theory, experiments, and computer simulations, based on chemical kinetics, provides a general formalism for uncovering, at the molecular level, the mechanistic steps that underlie the phenomenon of amyloid fibril formation. acknowledgement: "We acknowledge support from the Swiss National Science Foundation (T.C.T.M.); Peterhouse,\r\nCambridge (T.C.T.M.); the Royal Society (A.S.); the Academy of Medical Sciences (A.S.); the\r\nWellcome Trust (A.S., M.V., C.M.D., T.P.J.K.); the Cambridge Centre for Misfolding Diseases\r\n(M.V., C.M.D., T.P.J.K.); the Biotechnology and Biological Sciences Research Council (C.M.D.,\r\nT.P.J.K.); and the Frances and Augustus Newman Foundation (T.P.J.K.). The research leading\r\nto these results has received funding from the European Research Council (ERC) under the\r\nEuropean Union’s Seventh Framework Programme (FP7/2007-2013) through the ERC grant\r\nPhysProt (337969)." article_processing_charge: No article_type: original author: - first_name: Thomas C.T. full_name: Michaels, Thomas C.T. last_name: Michaels - first_name: Anđela full_name: Šarić, Anđela id: bf63d406-f056-11eb-b41d-f263a6566d8b last_name: Šarić orcid: 0000-0002-7854-2139 - first_name: Johnny full_name: Habchi, Johnny last_name: Habchi - first_name: Sean full_name: Chia, Sean last_name: Chia - first_name: Georg full_name: Meisl, Georg last_name: Meisl - first_name: Michele full_name: Vendruscolo, Michele last_name: Vendruscolo - first_name: Christopher M. full_name: Dobson, Christopher M. last_name: Dobson - first_name: Tuomas P.J. full_name: Knowles, Tuomas P.J. last_name: Knowles citation: ama: Michaels TCT, Šarić A, Habchi J, et al. Chemical kinetics for bridging molecular mechanisms and macroscopic measurements of amyloid fibril formation. Annual Review of Physical Chemistry. 2018;69(1):273-298. doi:10.1146/annurev-physchem-050317-021322 apa: Michaels, T. C. T., Šarić, A., Habchi, J., Chia, S., Meisl, G., Vendruscolo, M., … Knowles, T. P. J. (2018). Chemical kinetics for bridging molecular mechanisms and macroscopic measurements of amyloid fibril formation. Annual Review of Physical Chemistry. Annual Reviews. https://doi.org/10.1146/annurev-physchem-050317-021322 chicago: Michaels, Thomas C.T., Anđela Šarić, Johnny Habchi, Sean Chia, Georg Meisl, Michele Vendruscolo, Christopher M. Dobson, and Tuomas P.J. Knowles. “Chemical Kinetics for Bridging Molecular Mechanisms and Macroscopic Measurements of Amyloid Fibril Formation.” Annual Review of Physical Chemistry. Annual Reviews, 2018. https://doi.org/10.1146/annurev-physchem-050317-021322. ieee: T. C. T. Michaels et al., “Chemical kinetics for bridging molecular mechanisms and macroscopic measurements of amyloid fibril formation,” Annual Review of Physical Chemistry, vol. 69, no. 1. Annual Reviews, pp. 273–298, 2018. ista: Michaels TCT, Šarić A, Habchi J, Chia S, Meisl G, Vendruscolo M, Dobson CM, Knowles TPJ. 2018. Chemical kinetics for bridging molecular mechanisms and macroscopic measurements of amyloid fibril formation. Annual Review of Physical Chemistry. 69(1), 273–298. mla: Michaels, Thomas C. T., et al. “Chemical Kinetics for Bridging Molecular Mechanisms and Macroscopic Measurements of Amyloid Fibril Formation.” Annual Review of Physical Chemistry, vol. 69, no. 1, Annual Reviews, 2018, pp. 273–98, doi:10.1146/annurev-physchem-050317-021322. short: T.C.T. Michaels, A. Šarić, J. Habchi, S. Chia, G. Meisl, M. Vendruscolo, C.M. Dobson, T.P.J. Knowles, Annual Review of Physical Chemistry 69 (2018) 273–298. date_created: 2021-11-26T12:52:12Z date_published: 2018-02-28T00:00:00Z date_updated: 2021-11-26T15:58:19Z day: '28' doi: 10.1146/annurev-physchem-050317-021322 extern: '1' external_id: pmid: - '29490200' intvolume: ' 69' issue: '1' keyword: - physical and theoretical chemistry language: - iso: eng month: '02' oa_version: None page: 273-298 pmid: 1 publication: Annual Review of Physical Chemistry publication_identifier: eissn: - 1545-1593 issn: - 0066-426X publication_status: published publisher: Annual Reviews quality_controlled: '1' scopus_import: '1' status: public title: Chemical kinetics for bridging molecular mechanisms and macroscopic measurements of amyloid fibril formation type: journal_article user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9 volume: 69 year: '2018' ... --- _id: '8446' abstract: - lang: eng text: Solid‐state NMR spectroscopy can provide insight into protein structure and dynamics at the atomic level without inherent protein size limitations. However, a major hurdle to studying large proteins by solid‐state NMR spectroscopy is related to spectral complexity and resonance overlap, which increase with molecular weight and severely hamper the assignment process. Here the use of two sets of experiments is shown to expand the tool kit of 1H‐detected assignment approaches, which correlate a given amide pair either to the two adjacent CO–CA pairs (4D hCOCANH/hCOCAcoNH), or to the amide 1H of the neighboring residue (3D HcocaNH/HcacoNH, which can be extended to 5D). The experiments are based on efficient coherence transfers between backbone atoms using INEPT transfers between carbons and cross‐polarization for heteronuclear transfers. The utility of these experiments is exemplified with application to assemblies of deuterated, fully amide‐protonated proteins from approximately 20 to 60 kDa monomer, at magic‐angle spinning (MAS) frequencies from approximately 40 to 55 kHz. These experiments will also be applicable to protonated proteins at higher MAS frequencies. The resonance assignment of a domain within the 50.4 kDa bacteriophage T5 tube protein pb6 is reported, and this is compared to NMR assignments of the isolated domain in solution. This comparison reveals contacts of this domain to the core of the polymeric tail tube assembly. article_processing_charge: No article_type: original author: - first_name: Hugo full_name: Fraga, Hugo last_name: Fraga - first_name: Charles‐Adrien full_name: Arnaud, Charles‐Adrien last_name: Arnaud - first_name: Diego F. full_name: Gauto, Diego F. last_name: Gauto - first_name: Maxime full_name: Audin, Maxime last_name: Audin - first_name: Vilius full_name: Kurauskas, Vilius last_name: Kurauskas - first_name: Pavel full_name: Macek, Pavel last_name: Macek - first_name: Carsten full_name: Krichel, Carsten last_name: Krichel - first_name: Jia‐Ying full_name: Guan, Jia‐Ying last_name: Guan - first_name: Jerome full_name: Boisbouvier, Jerome last_name: Boisbouvier - first_name: Remco full_name: Sprangers, Remco last_name: Sprangers - first_name: Cécile full_name: Breyton, Cécile last_name: Breyton - first_name: Paul full_name: Schanda, Paul id: 7B541462-FAF6-11E9-A490-E8DFE5697425 last_name: Schanda orcid: 0000-0002-9350-7606 citation: ama: Fraga H, Arnaud C, Gauto DF, et al. Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation experiments for resonance assignment of large proteins. ChemPhysChem. 2017;18(19):2697-2703. doi:10.1002/cphc.201700572 apa: Fraga, H., Arnaud, C., Gauto, D. F., Audin, M., Kurauskas, V., Macek, P., … Schanda, P. (2017). Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation experiments for resonance assignment of large proteins. ChemPhysChem. Wiley. https://doi.org/10.1002/cphc.201700572 chicago: Fraga, Hugo, Charles‐Adrien Arnaud, Diego F. Gauto, Maxime Audin, Vilius Kurauskas, Pavel Macek, Carsten Krichel, et al. “Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D Correlation Experiments for Resonance Assignment of Large Proteins.” ChemPhysChem. Wiley, 2017. https://doi.org/10.1002/cphc.201700572. ieee: H. Fraga et al., “Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation experiments for resonance assignment of large proteins,” ChemPhysChem, vol. 18, no. 19. Wiley, pp. 2697–2703, 2017. ista: Fraga H, Arnaud C, Gauto DF, Audin M, Kurauskas V, Macek P, Krichel C, Guan J, Boisbouvier J, Sprangers R, Breyton C, Schanda P. 2017. Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation experiments for resonance assignment of large proteins. ChemPhysChem. 18(19), 2697–2703. mla: Fraga, Hugo, et al. “Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D Correlation Experiments for Resonance Assignment of Large Proteins.” ChemPhysChem, vol. 18, no. 19, Wiley, 2017, pp. 2697–703, doi:10.1002/cphc.201700572. short: H. Fraga, C. Arnaud, D.F. Gauto, M. Audin, V. Kurauskas, P. Macek, C. Krichel, J. Guan, J. Boisbouvier, R. Sprangers, C. Breyton, P. Schanda, ChemPhysChem 18 (2017) 2697–2703. date_created: 2020-09-18T10:06:09Z date_published: 2017-08-09T00:00:00Z date_updated: 2021-01-12T08:19:19Z day: '09' doi: 10.1002/cphc.201700572 extern: '1' intvolume: ' 18' issue: '19' keyword: - Physical and Theoretical Chemistry - Atomic and Molecular Physics - and Optics language: - iso: eng month: '08' oa_version: None page: 2697-2703 publication: ChemPhysChem publication_identifier: issn: - 1439-4235 - 1439-7641 publication_status: published publisher: Wiley quality_controlled: '1' status: public title: Solid‐state NMR H–N–(C)–H and H–N–C–C 3D/4D correlation experiments for resonance assignment of large proteins type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 18 year: '2017' ... --- _id: '13383' abstract: - lang: eng text: Two novel donor–acceptor Stenhouse adducts (DASAs) featuring the catechol moiety were synthesized and characterized. Both compounds bind strongly to the surfaces of magnetite nanoparticles. An adrenaline-derived DASA renders the particles insoluble in all common solvents, likely because of poor solvation of the zwitterionic isomer generated on the nanoparticle surfaces. Well-soluble nanoparticles were successfully obtained using dopamine-derived DASA equipped with a long alkyl chain. Upon its attachment to nanoparticles, this DASA undergoes an irreversible decoloration reaction owing to the formation of the zwitterionic form. The reaction follows first-order kinetics and proceeds more rapidly on large nanoparticles. Interestingly, decoloration can be suppressed in the presence of free DASA molecules in solution or at high nanoparticle concentrations. article_processing_charge: No article_type: original author: - first_name: Johannes full_name: Ahrens, Johannes last_name: Ahrens - first_name: Tong full_name: Bian, Tong last_name: Bian - first_name: Tom full_name: Vexler, Tom last_name: Vexler - first_name: Rafal full_name: Klajn, Rafal id: 8e84690e-1e48-11ed-a02b-a1e6fb8bb53b last_name: Klajn citation: ama: Ahrens J, Bian T, Vexler T, Klajn R. Irreversible bleaching of donor-acceptor stenhouse adducts on the surfaces of magnetite nanoparticles. ChemPhotoChem. 2017;1(5):230-236. doi:10.1002/cptc.201700009 apa: Ahrens, J., Bian, T., Vexler, T., & Klajn, R. (2017). Irreversible bleaching of donor-acceptor stenhouse adducts on the surfaces of magnetite nanoparticles. ChemPhotoChem. Wiley. https://doi.org/10.1002/cptc.201700009 chicago: Ahrens, Johannes, Tong Bian, Tom Vexler, and Rafal Klajn. “Irreversible Bleaching of Donor-Acceptor Stenhouse Adducts on the Surfaces of Magnetite Nanoparticles.” ChemPhotoChem. Wiley, 2017. https://doi.org/10.1002/cptc.201700009. ieee: J. Ahrens, T. Bian, T. Vexler, and R. Klajn, “Irreversible bleaching of donor-acceptor stenhouse adducts on the surfaces of magnetite nanoparticles,” ChemPhotoChem, vol. 1, no. 5. Wiley, pp. 230–236, 2017. ista: Ahrens J, Bian T, Vexler T, Klajn R. 2017. Irreversible bleaching of donor-acceptor stenhouse adducts on the surfaces of magnetite nanoparticles. ChemPhotoChem. 1(5), 230–236. mla: Ahrens, Johannes, et al. “Irreversible Bleaching of Donor-Acceptor Stenhouse Adducts on the Surfaces of Magnetite Nanoparticles.” ChemPhotoChem, vol. 1, no. 5, Wiley, 2017, pp. 230–36, doi:10.1002/cptc.201700009. short: J. Ahrens, T. Bian, T. Vexler, R. Klajn, ChemPhotoChem 1 (2017) 230–236. date_created: 2023-08-01T09:41:43Z date_published: 2017-05-01T00:00:00Z date_updated: 2023-08-07T12:08:05Z day: '01' doi: 10.1002/cptc.201700009 extern: '1' intvolume: ' 1' issue: '5' keyword: - Organic Chemistry - Physical and Theoretical Chemistry - Analytical Chemistry language: - iso: eng month: '05' oa_version: None page: 230-236 publication: ChemPhotoChem publication_identifier: eissn: - 2367-0932 publication_status: published publisher: Wiley quality_controlled: '1' scopus_import: '1' status: public title: Irreversible bleaching of donor-acceptor stenhouse adducts on the surfaces of magnetite nanoparticles type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 1 year: '2017' ... --- _id: '14006' abstract: - lang: eng text: We present a theoretical formalism for the calculation of attosecond delays in molecular photoionization. It is shown how delays relevant to one-photon-ionization, also known as Eisenbud-Wigner-Smith delays, can be obtained from the complex dipole matrix elements provided by molecular quantum scattering theory. These results are used to derive formulae for the delays measured by two-photon attosecond interferometry based on an attosecond pulse train and a dressing femtosecond infrared pulse. These effective delays are first expressed in the molecular frame where maximal information about the molecular photoionization dynamics is available. The effects of averaging over the emission direction of the electron and the molecular orientation are introduced analytically. We illustrate this general formalism for the case of two polyatomic molecules. N2O serves as an example of a polar linear molecule characterized by complex photoionization dynamics resulting from the presence of molecular shape resonances. H2O illustrates the case of a non-linear molecule with comparably simple photoionization dynamics resulting from a flat continuum. Our theory establishes the foundation for interpreting measurements of the photoionization dynamics of all molecules by attosecond metrology. article_number: '124306' article_processing_charge: No article_type: original author: - first_name: Denitsa Rangelova full_name: Baykusheva, Denitsa Rangelova id: 71b4d059-2a03-11ee-914d-dfa3beed6530 last_name: Baykusheva - first_name: Hans Jakob full_name: Wörner, Hans Jakob last_name: Wörner citation: ama: Baykusheva DR, Wörner HJ. Theory of attosecond delays in molecular photoionization. The Journal of Chemical Physics. 2017;146(12). doi:10.1063/1.4977933 apa: Baykusheva, D. R., & Wörner, H. J. (2017). Theory of attosecond delays in molecular photoionization. The Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/1.4977933 chicago: Baykusheva, Denitsa Rangelova, and Hans Jakob Wörner. “Theory of Attosecond Delays in Molecular Photoionization.” The Journal of Chemical Physics. AIP Publishing, 2017. https://doi.org/10.1063/1.4977933. ieee: D. R. Baykusheva and H. J. Wörner, “Theory of attosecond delays in molecular photoionization,” The Journal of Chemical Physics, vol. 146, no. 12. AIP Publishing, 2017. ista: Baykusheva DR, Wörner HJ. 2017. Theory of attosecond delays in molecular photoionization. The Journal of Chemical Physics. 146(12), 124306. mla: Baykusheva, Denitsa Rangelova, and Hans Jakob Wörner. “Theory of Attosecond Delays in Molecular Photoionization.” The Journal of Chemical Physics, vol. 146, no. 12, 124306, AIP Publishing, 2017, doi:10.1063/1.4977933. short: D.R. Baykusheva, H.J. Wörner, The Journal of Chemical Physics 146 (2017). date_created: 2023-08-10T06:36:19Z date_published: 2017-03-28T00:00:00Z date_updated: 2023-08-22T08:30:59Z day: '28' doi: 10.1063/1.4977933 extern: '1' external_id: pmid: - '28388142' intvolume: ' 146' issue: '12' keyword: - Physical and Theoretical Chemistry - General Physics and Astronomy language: - iso: eng month: '03' oa_version: None pmid: 1 publication: The Journal of Chemical Physics publication_identifier: eissn: - 1089-7690 issn: - 0021-9606 publication_status: published publisher: AIP Publishing quality_controlled: '1' scopus_import: '1' status: public title: Theory of attosecond delays in molecular photoionization type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 146 year: '2017' ... --- _id: '15158' abstract: - lang: eng text: 'Cryptochromes are evolutionarily related to the light‐dependent DNA repair enzyme photolyase, serving as major regulators of circadian rhythms in insects and vertebrate animals. There are two types of cryptochromes in the animal kingdom: Drosophila‐like CRYs that act as nonvisual photopigments linking circadian rhythms to the environmental light/dark cycle, and vertebrate‐like CRYs that do not appear to sense light directly, but control the generation of circadian rhythms by acting as transcriptional repressors. Some animals have both types of CRYs, while others possess only one. Cryptochromes have two domains, the photolyase homology region (PHR) and an extended, intrinsically disordered C‐terminus. While all animal CRYs share a high degree of sequence and structural homology in their PHR domains, the C‐termini are divergent in both length and sequence identity. Recently, cryptochrome function has been shown to extend beyond its pivotal role in circadian clocks, participating in regulation of the DNA damage response, cancer progression and glucocorticoid signaling, as well as being implicated as possible magnetoreceptors. In this review, we provide a historical perspective on the discovery of animal cryptochromes, examine similarities and differences of the two types of animal cryptochromes and explore some of the divergent roles for this class of proteins.' article_processing_charge: No article_type: original author: - first_name: Alicia Kathleen full_name: Michael, Alicia Kathleen id: 6437c950-2a03-11ee-914d-d6476dd7b75c last_name: Michael - first_name: Jennifer L. full_name: Fribourgh, Jennifer L. last_name: Fribourgh - first_name: Russell N. full_name: Van Gelder, Russell N. last_name: Van Gelder - first_name: Carrie L. full_name: Partch, Carrie L. last_name: Partch citation: ama: 'Michael AK, Fribourgh JL, Van Gelder RN, Partch CL. Animal cryptochromes: Divergent roles in light perception, circadian timekeeping and beyond. Photochemistry and Photobiology. 2017;93(1):128-140. doi:10.1111/php.12677' apa: 'Michael, A. K., Fribourgh, J. L., Van Gelder, R. N., & Partch, C. L. (2017). Animal cryptochromes: Divergent roles in light perception, circadian timekeeping and beyond. Photochemistry and Photobiology. Wiley. https://doi.org/10.1111/php.12677' chicago: 'Michael, Alicia K., Jennifer L. Fribourgh, Russell N. Van Gelder, and Carrie L. Partch. “Animal Cryptochromes: Divergent Roles in Light Perception, Circadian Timekeeping and Beyond.” Photochemistry and Photobiology. Wiley, 2017. https://doi.org/10.1111/php.12677.' ieee: 'A. K. Michael, J. L. Fribourgh, R. N. Van Gelder, and C. L. Partch, “Animal cryptochromes: Divergent roles in light perception, circadian timekeeping and beyond,” Photochemistry and Photobiology, vol. 93, no. 1. Wiley, pp. 128–140, 2017.' ista: 'Michael AK, Fribourgh JL, Van Gelder RN, Partch CL. 2017. Animal cryptochromes: Divergent roles in light perception, circadian timekeeping and beyond. Photochemistry and Photobiology. 93(1), 128–140.' mla: 'Michael, Alicia K., et al. “Animal Cryptochromes: Divergent Roles in Light Perception, Circadian Timekeeping and Beyond.” Photochemistry and Photobiology, vol. 93, no. 1, Wiley, 2017, pp. 128–40, doi:10.1111/php.12677.' short: A.K. Michael, J.L. Fribourgh, R.N. Van Gelder, C.L. Partch, Photochemistry and Photobiology 93 (2017) 128–140. date_created: 2024-03-21T07:57:18Z date_published: 2017-02-01T00:00:00Z date_updated: 2024-03-25T12:09:21Z day: '01' doi: 10.1111/php.12677 extern: '1' intvolume: ' 93' issue: '1' keyword: - Physical and Theoretical Chemistry - General Medicine - Biochemistry language: - iso: eng main_file_link: - open_access: '1' url: https://doi.org/10.1111/php.12677 month: '02' oa: 1 oa_version: Published Version page: 128-140 publication: Photochemistry and Photobiology publication_identifier: eissn: - 1751-1097 issn: - 0031-8655 publication_status: published publisher: Wiley quality_controlled: '1' scopus_import: '1' status: public title: 'Animal cryptochromes: Divergent roles in light perception, circadian timekeeping and beyond' type: journal_article user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 volume: 93 year: '2017' ...