This article is the first of a series of papers dealing with domain decomposition algorithms for implicit solvent models. We show that, in the framework of the COSMO model, with van der Waals molecular cavities and classical charge distributions, the electrostatic energy contribution to the solvation energy, usually computed by solving an integral equation on the whole surface of the molecular cavity, can be computed more efficiently by using an integral equation formulation of Schwarz's domain decomposition method for boundary value problems. In addition, the so-obtained potential energy surface is smooth, which is a critical property to perform geometry optimization and molecular dynamics simulations. The purpose of this first article is to detail the methodology, set up the theoretical foundations of the approach, and study the accuracies and convergence rates of the resulting algorithms. The full efficiency of the method and its applicability to large molecular systems of biological interest is demonstrated elsewhere.
Skip Nav Destination
Article navigation
7 August 2013
Research Article|
August 05 2013
Domain decomposition for implicit solvation models
Eric Cancès;
Eric Cancès
1
Université Paris-Est
, CERMICS, Project-team Micmac, INRIA-Ecole des Ponts, 6 and 8 avenue Blaise Pascal, 77455 Marne-la-Vallée Cedex 2, France
Search for other works by this author on:
Yvon Maday;
Yvon Maday
2
UPMC Univ. Paris 06
, UMR 7598 LJLL, Paris, F-75005 France
and Institut Universitaire de France and Division of Applied Mathematics, Brown University
, Providence, Rhode Island 02912, USA
Search for other works by this author on:
Benjamin Stamm
Benjamin Stamm
3
UPMC Univ. Paris 06
, UMR 7598 LJLL, Paris, F-75005 France and CNRS, UMR 7598 LJLL, Paris, F-75005 France
Search for other works by this author on:
J. Chem. Phys. 139, 054111 (2013)
Article history
Received:
March 01 2013
Accepted:
July 12 2013
Citation
Eric Cancès, Yvon Maday, Benjamin Stamm; Domain decomposition for implicit solvation models. J. Chem. Phys. 7 August 2013; 139 (5): 054111. https://doi.org/10.1063/1.4816767
Download citation file:
Sign in
Don't already have an account? Register
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Pay-Per-View Access
$40.00
Citing articles via
A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number
Anderson D. S. Duraes, J. Daniel Gezelter
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
Electronic structure simulations in the cloud computing environment
Eric J. Bylaska, Ajay Panyala, et al.
Related Content
Phase-field approach to implicit solvation of biomolecules with Coulomb-field approximation
J. Chem. Phys. (July 2013)
Including implicit solvation in the bond capacity polarization model
J. Chem. Phys. (September 2019)
A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model
J. Chem. Phys. (August 2023)
Efficient and accurate solvation energy calculation from polarizable continuum models
J. Chem. Phys. (September 2006)
A self-consistent phase-field approach to implicit solvation of charged molecules with Poisson–Boltzmann electrostatics
J. Chem. Phys. (October 2015)