Dissociation of NaCl in water from ab initio molecular dynamics simulations

QM/MM Methods for Biomolecular Systems

(2009) Hans Martin Senn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Importance of water polarization for ion permeation in narrow pores

(2009) Denis Bucher et al.   CHEMICAL PHYSICS LETTERS

A first principles investigation of water dipole moment in a defective continuous hydrogen bond network

(2009) Roberto Scipioni et al.   JOURNAL OF CHEMICAL PHYSICS

Structure-thermodynamics relation of electrolyte solutions

(2009) Immanuel Kalcher et al.   JOURNAL OF CHEMICAL PHYSICS

Rational design of ion force fields based on thermodynamic solvation properties

(2009) Dominik Horinek et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of Force Field Parameters on Sodium and Potassium Ion Binding to Dipalmitoyl Phosphatidylcholine Bilayers

(2009) Arnau Cordomí et al.   Journal of Chemical Theory and Computation

On Ion and Molecular Polarization of Halides in Water

(2009) Elvira Guàrdia et al.   Journal of Chemical Theory and Computation

Developing Improved Charge Sets for the Modeling of the KcsA K+Channel Using QM/MM Electrostatic Potentials

(2009) Denis Bucher et al.   Journal of Chemical Theory and Computation

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

(2009) Pedro E. M. Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study

(2008) Tünde Megyes et al.   JOURNAL OF CHEMICAL PHYSICS

Polarization of Water in the First Hydration Shell of K+and Ca2+Ions

(2008) Denis Bucher et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations

(2008) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS

Application of a polarizable force field to calculations of relative protein-ligand binding affinities

(2008) O. Khoruzhii et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Calculation of protein-ligand binding free energy by using a polarizable potential

(2008) D. Jiao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA