--- _id: '14603' abstract: - lang: eng text: Computing the solubility of crystals in a solvent using atomistic simulations is notoriously challenging due to the complexities and convergence issues associated with free-energy methods, as well as the slow equilibration in direct-coexistence simulations. This paper introduces a molecular-dynamics workflow that simplifies and robustly computes the solubility of molecular or ionic crystals. This method is considerably more straightforward than the state-of-the-art, as we have streamlined and optimised each step of the process. Specifically, we calculate the chemical potential of the crystal using the gas-phase molecule as a reference state, and employ the S0 method to determine the concentration dependence of the chemical potential of the solute. We use this workflow to predict the solubilities of sodium chloride in water, urea polymorphs in water, and paracetamol polymorphs in both water and ethanol. Our findings indicate that the predicted solubility is sensitive to the chosen potential energy surface. Furthermore, we note that the harmonic approximation often fails for both molecular crystals and gas molecules at or above room temperature, and that the assumption of an ideal solution becomes less valid for highly soluble substances. acknowledgement: A.R. and B.C. acknowledge resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service funded by EPSRC Tier-2 capital Grant No. EP/P020259/1. P.Y.C. acknowledges support from the Ernest Oppenheimer Fund and the Winton Programme for the Physics of Sustainability. article_number: '184110' article_processing_charge: Yes (in subscription journal) article_type: original author: - first_name: Aleks full_name: Reinhardt, Aleks last_name: Reinhardt - first_name: Pin Yu full_name: Chew, Pin Yu last_name: Chew - first_name: Bingqing full_name: Cheng, Bingqing id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9 last_name: Cheng orcid: 0000-0002-3584-9632 citation: ama: Reinhardt A, Chew PY, Cheng B. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. 2023;159(18). doi:10.1063/5.0173341 apa: Reinhardt, A., Chew, P. Y., & Cheng, B. (2023). A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. AIP Publishing. https://doi.org/10.1063/5.0173341 chicago: Reinhardt, Aleks, Pin Yu Chew, and Bingqing Cheng. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” Journal of Chemical Physics. AIP Publishing, 2023. https://doi.org/10.1063/5.0173341. ieee: A. Reinhardt, P. Y. Chew, and B. Cheng, “A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals,” Journal of Chemical Physics, vol. 159, no. 18. AIP Publishing, 2023. ista: Reinhardt A, Chew PY, Cheng B. 2023. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. 159(18), 184110. mla: Reinhardt, Aleks, et al. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” Journal of Chemical Physics, vol. 159, no. 18, 184110, AIP Publishing, 2023, doi:10.1063/5.0173341. short: A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023). date_created: 2023-11-26T23:00:54Z date_published: 2023-11-14T00:00:00Z date_updated: 2023-11-28T08:39:23Z day: '14' ddc: - '530' - '540' department: - _id: BiCh doi: 10.1063/5.0173341 external_id: arxiv: - '2308.10886' file: - access_level: open_access checksum: f668ee0d07096eef81159d05bc27aabc content_type: application/pdf creator: dernst date_created: 2023-11-28T08:39:06Z date_updated: 2023-11-28T08:39:06Z file_id: '14620' file_name: 2023_JourChemicalPhysics_Reinhardt.pdf file_size: 6276059 relation: main_file success: 1 file_date_updated: 2023-11-28T08:39:06Z has_accepted_license: '1' intvolume: ' 159' issue: '18' language: - iso: eng month: '11' oa: 1 oa_version: Published Version publication: 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: '14619' relation: research_data status: public scopus_import: '1' status: public title: A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals 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: '14604' abstract: - lang: eng text: Sex chromosomes have evolved independently multiple times, but why some are conserved for more than 100 million years whereas others turnover rapidly remains an open question. Here, we examine the homology of sex chromosomes across nine orders of insects, plus the outgroup springtails. We find that the X chromosome is likely homologous across insects and springtails; the only exception is in the Lepidoptera, which has lost the X and now has a ZZ/ZW sex-chromosome system. These results suggest the ancestral insect X chromosome has persisted for more than 450 million years—the oldest known sex chromosome to date. Further, we propose that the shrinking of gene content the dipteran X chromosome has allowed for a burst of sex-chromosome turnover that is absent from other speciose insect orders. acknowledgement: All computational analyses were performed on the server at Institute of Science and Technology Austria. We thank Marwan Elkrewi and Vincent Bett for analytical advice, and Tanja Schwander and Vincent Merel for useful discussions. We also thank Matthew Hahn for comments on an earlier version of the manuscript. article_processing_charge: Yes (in subscription journal) article_type: original author: - first_name: Melissa A full_name: Toups, Melissa A id: 4E099E4E-F248-11E8-B48F-1D18A9856A87 last_name: Toups orcid: 0000-0002-9752-7380 - first_name: Beatriz full_name: Vicoso, Beatriz id: 49E1C5C6-F248-11E8-B48F-1D18A9856A87 last_name: Vicoso orcid: 0000-0002-4579-8306 citation: ama: Toups MA, Vicoso B. The X chromosome of insects likely predates the origin of class Insecta. Evolution. 2023;77(11):2504-2511. doi:10.1093/evolut/qpad169 apa: Toups, M. A., & Vicoso, B. (2023). The X chromosome of insects likely predates the origin of class Insecta. Evolution. Oxford University Press. https://doi.org/10.1093/evolut/qpad169 chicago: Toups, Melissa A, and Beatriz Vicoso. “The X Chromosome of Insects Likely Predates the Origin of Class Insecta.” Evolution. Oxford University Press, 2023. https://doi.org/10.1093/evolut/qpad169. ieee: M. A. Toups and B. Vicoso, “The X chromosome of insects likely predates the origin of class Insecta,” Evolution, vol. 77, no. 11. Oxford University Press, pp. 2504–2511, 2023. ista: Toups MA, Vicoso B. 2023. The X chromosome of insects likely predates the origin of class Insecta. Evolution. 77(11), 2504–2511. mla: Toups, Melissa A., and Beatriz Vicoso. “The X Chromosome of Insects Likely Predates the Origin of Class Insecta.” Evolution, vol. 77, no. 11, Oxford University Press, 2023, pp. 2504–11, doi:10.1093/evolut/qpad169. short: M.A. Toups, B. Vicoso, Evolution 77 (2023) 2504–2511. date_created: 2023-11-26T23:00:54Z date_published: 2023-11-02T00:00:00Z date_updated: 2023-11-28T08:25:28Z day: '02' ddc: - '570' department: - _id: BeVi doi: 10.1093/evolut/qpad169 external_id: pmid: - '37738212' file: - access_level: open_access checksum: b66dc10edae92d38918d534e64dda77c content_type: application/pdf creator: dernst date_created: 2023-11-28T08:12:15Z date_updated: 2023-11-28T08:12:15Z file_id: '14618' file_name: 2023_Evolution_Toups.pdf file_size: 1399102 relation: main_file success: 1 file_date_updated: 2023-11-28T08:12:15Z has_accepted_license: '1' intvolume: ' 77' issue: '11' language: - iso: eng month: '11' oa: 1 oa_version: Published Version page: 2504-2511 pmid: 1 publication: Evolution publication_identifier: eissn: - 1558-5646 publication_status: published publisher: Oxford University Press quality_controlled: '1' related_material: link: - relation: software url: https://git.ista.ac.at/bvicoso/veryoldx record: - id: '14616' relation: research_data status: public - id: '14617' relation: research_data status: public scopus_import: '1' status: public title: The X chromosome of insects likely predates the origin of class Insecta 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: 77 year: '2023' ... --- _id: '14616' abstract: - lang: eng text: Sex chromosomes have evolved independently multiple times, but why some are conserved for more than 100 million years whereas others turnover rapidly remains an open question. Here, we examine the homology of sex chromosomes across nine orders of insects, plus the outgroup springtails. We find that the X chromosome is likely homologous across insects and springtails; the only exception is in the Lepidoptera, which has lost the X and now has a ZZ/ZW sex chromosome system. These results suggest the ancestral insect X chromosome has persisted for more than 450 million years – the oldest known sex chromosome to date. Further, we propose that the shrinking of gene content of the Dipteran X chromosome has allowed for a burst of sex-chromosome turnover that is absent from other speciose insect orders. article_processing_charge: No author: - first_name: Melissa A full_name: Toups, Melissa A id: 4E099E4E-F248-11E8-B48F-1D18A9856A87 last_name: Toups orcid: 0000-0002-9752-7380 - first_name: Beatriz full_name: Vicoso, Beatriz id: 49E1C5C6-F248-11E8-B48F-1D18A9856A87 last_name: Vicoso orcid: 0000-0002-4579-8306 citation: ama: Toups MA, Vicoso B. The X chromosome of insects likely predates the origin of Class Insecta. 2023. doi:10.5061/DRYAD.HX3FFBGKT apa: Toups, M. A., & Vicoso, B. (2023). The X chromosome of insects likely predates the origin of Class Insecta. Dryad. https://doi.org/10.5061/DRYAD.HX3FFBGKT chicago: Toups, Melissa A, and Beatriz Vicoso. “The X Chromosome of Insects Likely Predates the Origin of Class Insecta.” Dryad, 2023. https://doi.org/10.5061/DRYAD.HX3FFBGKT. ieee: M. A. Toups and B. Vicoso, “The X chromosome of insects likely predates the origin of Class Insecta.” Dryad, 2023. ista: Toups MA, Vicoso B. 2023. The X chromosome of insects likely predates the origin of Class Insecta, Dryad, 10.5061/DRYAD.HX3FFBGKT. mla: Toups, Melissa A., and Beatriz Vicoso. The X Chromosome of Insects Likely Predates the Origin of Class Insecta. Dryad, 2023, doi:10.5061/DRYAD.HX3FFBGKT. short: M.A. Toups, B. Vicoso, (2023). date_created: 2023-11-28T08:01:53Z date_published: 2023-09-15T00:00:00Z date_updated: 2023-11-28T08:17:31Z day: '15' ddc: - '570' department: - _id: BeVi doi: 10.5061/DRYAD.HX3FFBGKT has_accepted_license: '1' license: https://creativecommons.org/publicdomain/zero/1.0/ main_file_link: - open_access: '1' url: https://doi.org/10.5061/dryad.hx3ffbgkt month: '09' oa: 1 oa_version: Published Version publisher: Dryad related_material: record: - id: '14604' relation: used_in_publication status: public status: public title: The X chromosome of insects likely predates the origin of Class Insecta tmp: image: /images/cc_0.png legal_code_url: https://creativecommons.org/publicdomain/zero/1.0/legalcode name: Creative Commons Public Domain Dedication (CC0 1.0) short: CC0 (1.0) type: research_data_reference user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 year: '2023' ... --- _id: '14617' abstract: - lang: eng text: Sex chromosomes have evolved independently multiple times, but why some are conserved for more than 100 million years whereas others turnover rapidly remains an open question. Here, we examine the homology of sex chromosomes across nine orders of insects, plus the outgroup springtails. We find that the X chromosome is likely homologous across insects and springtails; the only exception is in the Lepidoptera, which has lost the X and now has a ZZ/ZW sex chromosome system. These results suggest the ancestral insect X chromosome has persisted for more than 450 million years – the oldest known sex chromosome to date. Further, we propose that the shrinking of gene content of the Dipteran X chromosome has allowed for a burst of sex-chromosome turnover that is absent from other speciose insect orders. article_processing_charge: No author: - first_name: Melissa A full_name: Toups, Melissa A id: 4E099E4E-F248-11E8-B48F-1D18A9856A87 last_name: Toups orcid: 0000-0002-9752-7380 - first_name: Beatriz full_name: Vicoso, Beatriz id: 49E1C5C6-F248-11E8-B48F-1D18A9856A87 last_name: Vicoso orcid: 0000-0002-4579-8306 citation: ama: Toups MA, Vicoso B. The X chromosome of insects likely predates the origin of Class Insecta. 2023. doi:10.5281/ZENODO.8138705 apa: Toups, M. A., & Vicoso, B. (2023). The X chromosome of insects likely predates the origin of Class Insecta. Zenodo. https://doi.org/10.5281/ZENODO.8138705 chicago: Toups, Melissa A, and Beatriz Vicoso. “The X Chromosome of Insects Likely Predates the Origin of Class Insecta.” Zenodo, 2023. https://doi.org/10.5281/ZENODO.8138705. ieee: M. A. Toups and B. Vicoso, “The X chromosome of insects likely predates the origin of Class Insecta.” Zenodo, 2023. ista: Toups MA, Vicoso B. 2023. The X chromosome of insects likely predates the origin of Class Insecta, Zenodo, 10.5281/ZENODO.8138705. mla: Toups, Melissa A., and Beatriz Vicoso. The X Chromosome of Insects Likely Predates the Origin of Class Insecta. Zenodo, 2023, doi:10.5281/ZENODO.8138705. short: M.A. Toups, B. Vicoso, (2023). date_created: 2023-11-28T08:04:03Z date_published: 2023-09-15T00:00:00Z date_updated: 2023-11-28T08:25:28Z day: '15' ddc: - '570' department: - _id: BeVi doi: 10.5281/ZENODO.8138705 has_accepted_license: '1' main_file_link: - open_access: '1' url: https://doi.org/10.5281/zenodo.8138705 month: '09' oa: 1 oa_version: Published Version other_data_license: MIT License publisher: Zenodo related_material: record: - id: '14604' relation: used_in_publication status: public status: public title: The X chromosome of insects likely predates the origin of Class Insecta type: research_data_reference user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 year: '2023' ... --- _id: '14619' abstract: - lang: eng text: Data underlying the publication "A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals" (DOI https://doi.org/10.1063/5.0173341). article_processing_charge: No 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. BingqingCheng/solubility: V1.0. 2023. doi:10.5281/ZENODO.8398094' apa: 'Cheng, B. (2023). BingqingCheng/solubility: V1.0. Zenodo. https://doi.org/10.5281/ZENODO.8398094' chicago: 'Cheng, Bingqing. “BingqingCheng/Solubility: V1.0.” Zenodo, 2023. https://doi.org/10.5281/ZENODO.8398094.' ieee: 'B. Cheng, “BingqingCheng/solubility: V1.0.” Zenodo, 2023.' ista: 'Cheng B. 2023. BingqingCheng/solubility: V1.0, Zenodo, 10.5281/ZENODO.8398094.' mla: 'Cheng, Bingqing. BingqingCheng/Solubility: V1.0. Zenodo, 2023, doi:10.5281/ZENODO.8398094.' short: B. Cheng, (2023). date_created: 2023-11-28T08:32:18Z date_published: 2023-10-02T00:00:00Z date_updated: 2023-11-28T08:39:22Z day: '02' ddc: - '530' department: - _id: BiCh doi: 10.5281/ZENODO.8398094 has_accepted_license: '1' main_file_link: - open_access: '1' url: https://doi.org/10.5281/zenodo.8398094 month: '10' oa: 1 oa_version: Published Version publisher: Zenodo related_material: record: - id: '14603' relation: used_in_publication status: public status: public title: 'BingqingCheng/solubility: V1.0' type: research_data_reference user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87 year: '2023' ...