logotype

Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation

Research Area: Uncategorized Year: 2011
Type of Publication: Article
Authors:
Journal: JOURNAL OF CHEMICAL THEORY AND COMPUTATION Volume: 7
Number: 11 Pages: 3711-3724
Month: November
ISSN: 1549-9618
Abstract:
We present a combined fluctuating charges-polarizable continuum model approach to describe molecules in solution. Both static and dynamic approaches are discussed: analytical first and second derivatives are shown as well as an extended lagrangian for molecular dynamics simluations. In particular, we use the polarizable continuum model to provide nonperiodic boundary conditions for molecular dynamics simulations of aqueous solutions. The extended lagrangian method is extensively discussed, with specific reference to the fluctuating charge model, from a numerical point of view by means of several examples, and a rationalization of the behavior found is presented. Several prototypical applications are shown, especially regarding solvation of ions and polar molecules in water.
[ Back ]
Copyright © CSGI 2012 - Credits - Cookie Policy - Privacy - Consorzio per lo Sviluppo dei Sistemi a Grande Interfase, via della Lastruccia 3, 50019, Sesto Fiorentino, Italy