Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models

Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator

(2013) Pedro E. M. Lopes et al.   Journal of Chemical Theory and Computation

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

Polarizable Mean-Field Model of Water for Biological Simulations with AMBER and CHARMM Force Fields

(2012) Igor V. Leontyev et al.   Journal of Chemical Theory and Computation

Accurate Description of Aqueous Carbonate Ions: An Effective Polarization Model Verified by Neutron Scattering

(2012) Philip E. Mason et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization

(2012) Mario Vazdar et al.   Journal of Physical Chemistry Letters

Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization

(2012) Luís Pegado et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Elucidating the mechanism of selective ion adsorption to the liquid water surface

(2012) D. E. Otten et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ionic liquids studied across different scales: A computational perspective

(2011) Katharina Wendler et al.   FARADAY DISCUSSIONS

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

(2011) Pengyu Ren et al.   Journal of Chemical Theory and Computation

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic Polarizability and the Effective Pair Potentials of Water

(2010) I. V. Leontyev et al.   Journal of Chemical Theory and Computation

Electronic Continuum Model for Molecular Dynamics Simulations of Biological Molecules

(2010) I. V. Leontyev et al.   Journal of Chemical Theory and Computation

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field

(2010) Haibo Yu et al.   Journal of Chemical Theory and Computation

Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations

(2010) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electronic continuum model for molecular dynamics simulations

(2009) I. V. Leontyev et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

Screening of pairs of ions dissolved in ionic liquids

(2009) R. M. Lynden-Bell   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the fluctuations that drive small ions toward, and away from, interfaces between polar liquids and their vapors

(2009) J. Noah-Vanhoucke et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A Method to Determine Dielectric Constants in Nonhomogeneous Systems: Application to Biological Membranes

(2007) Hugh Nymeyer et al.   BIOPHYSICAL JOURNAL

Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phase

(2007) Alexander G. Donchev et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY