Loading…

Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells

In this work, the mean field (MF) method, a continuum-based model designed for treating complex molecular systems, such as liquids and solutions, recently presented by Brancato et al. [J. Chem. Phys. 122, 154109 (2005)], has been further developed and improved especially in the treatment of the elec...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 2006-06, Vol.124 (21), p.214505-214505
Main Authors: Brancato, Giuseppe, Rega, Nadia, Barone, Vincenzo
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:In this work, the mean field (MF) method, a continuum-based model designed for treating complex molecular systems, such as liquids and solutions, recently presented by Brancato et al. [J. Chem. Phys. 122, 154109 (2005)], has been further developed and improved especially in the treatment of the electrostatics. The revised model has been used to investigate the size effects on several physical properties of various solute-solvent systems by increasing the number of explicitly included solvent molecules from few tens up to thousands. Results on simple ions, such as sodium and chloride ions, and on a small peptide, such as alanine dipeptide analog (AcAlaNHMe), have shown that solvation structures and dynamics, as well as solvent-induced changes in the solute conformation, can be correctly reproduced by the MF model, providing that only two or three solvent layers are treated explicitly.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2202356