Does an electronic continuum correction improve effective short-range ion-ion interactions in aqueous solution?

Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations

(2017) Elise Duboué-Dijon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Beyond the Hofmeister Series: Ion-Specific Effects on Proteins and Their Biological Functions

(2017) Halil I. Okur et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water-Mediated Ion Pairing: Occurrence and Relevance

(2016) Nico F. A. van der Vegt et al.   CHEMICAL REVIEWS

Ion Pairing in Alkali Nitrate Electrolyte Solutions

(2016) Wen Jun Xie et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Exploring Ion–Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering

(2015) Miriam Kohagen et al.   Journal of Physical Chemistry Letters

Polarizable molecular interactions in condensed phase and their equivalent nonpolarizable models

(2014) Igor V. Leontyev et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions

(2014) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Beyond Hofmeister

(2014) Pavel Jungwirth et al.   Nature Chemistry

Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions

(2013) Eva Pluhařová et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simulation study of ion pairing in concentrated aqueous salt solutions with a polarizable force field

(2012) Yun Luo et al.   FARADAY DISCUSSIONS

Ionic force field optimization based on single-ion and ion-pair solvation properties: Going beyond standard mixing rules

(2012) Maria Fyta et al.   JOURNAL OF CHEMICAL PHYSICS

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

Role of Carboxylate Side Chains in the Cation Hofmeister Series

(2012) Jaibir Kherb et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Aqueous Guanidinium–Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion–Protein Interactions

(2012) Mario Vazdar et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides

(2011) Moon Bae Gee et al.   Journal of Chemical Theory and Computation

Ion Pairing in Aqueous Electrolyte Solutions with Biologically Relevant Anions

(2011) Pritam Ganguly et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accounting for electronic polarization in non-polarizable force fields

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

Ionic force field optimization based on single-ion and ion-pair solvation properties

(2010) Maria Fyta et al.   JOURNAL OF 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

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

Structure-thermodynamics relation of electrolyte solutions

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

Electronic continuum model for molecular dynamics simulations

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

Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions

(2009) Christopher J. Fennell et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters

(2009) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulation of Osmotic Pressure in Concentrated Aqueous Salt Solutions

(2009) Yun Luo et al.   Journal of Physical Chemistry Letters

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Cation specific binding with protein surface charges

(2009) B. Hess et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Structure and dynamics of phosphate ion in aqueous solution: Anab initioQMCF MD study

(2008) Andreas B. Pribil et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY