---
_id: '3576'
abstract:
- lang: eng
text: |-
ears of research in biology have established that all cellular functions are deeply connected to the shape and dynamics of their molec- ular actors. As a response, structural molecular biology has emerged as a new line of experimental research focused on revealing the structure of biomolecules. The analysis of these structures has led to the development of computational biology, whose aim is to predict from molecular simulation properties inaccessible to experimental probes.
Here we focus on the representation of biomolecules used in these sim- ulations, and in particular on the hard sphere models. We review how the geometry of the union of such spheres is used to model their interactions with their environment, and how it has been included in simulations of molecular dynamics.
In parallel, we review our own developments in mathematics and com- puter science on understanding the geometry of unions of balls, and their applications in molecular simulation.
alternative_title:
- Mathematical Sciences Research Institute Publications
author:
- first_name: Herbert
full_name: Herbert Edelsbrunner
id: 3FB178DA-F248-11E8-B48F-1D18A9856A87
last_name: Edelsbrunner
orcid: 0000-0002-9823-6833
- first_name: Patrice
full_name: Koehl, Patrice
last_name: Koehl
citation:
ama: 'Edelsbrunner H, Koehl P. The geometry of biomolecular solvation. In: *Combinatorial
and Computational Geometry*. Vol 52. Cambridge University Press; 2005:243-275.'
apa: Edelsbrunner, H., & Koehl, P. (2005). The geometry of biomolecular solvation.
In *Combinatorial and Computational Geometry* (Vol. 52, pp. 243–275). Cambridge
University Press.
chicago: Edelsbrunner, Herbert, and Patrice Koehl. “The Geometry of Biomolecular
Solvation.” In *Combinatorial and Computational Geometry*, 52:243–75. Cambridge
University Press, 2005.
ieee: H. Edelsbrunner and P. Koehl, “The geometry of biomolecular solvation,” in
*Combinatorial and Computational Geometry*, vol. 52, Cambridge University
Press, 2005, pp. 243–275.
ista: 'Edelsbrunner H, Koehl P. 2005.The geometry of biomolecular solvation. In:
Combinatorial and Computational Geometry. Mathematical Sciences Research Institute
Publications, vol. 52, 243–275.'
mla: Edelsbrunner, Herbert, and Patrice Koehl. “The Geometry of Biomolecular Solvation.”
*Combinatorial and Computational Geometry*, vol. 52, Cambridge University
Press, 2005, pp. 243–75.
short: H. Edelsbrunner, P. Koehl, in:, Combinatorial and Computational Geometry,
Cambridge University Press, 2005, pp. 243–275.
date_created: 2018-12-11T12:04:03Z
date_published: 2005-08-08T00:00:00Z
date_updated: 2021-01-12T07:44:25Z
day: '08'
extern: 1
intvolume: ' 52'
main_file_link:
- open_access: '0'
url: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.117.3732
month: '08'
page: 243 - 275
publication: Combinatorial and Computational Geometry
publication_status: published
publisher: Cambridge University Press
publist_id: '2809'
quality_controlled: 0
status: public
title: The geometry of biomolecular solvation
type: book_chapter
volume: 52
year: '2005'
...