Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties

Activities in Aqueous Solutions of the Alkali Halide Salts from Molecular Simulation

(2016) Maximilian Kohns et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Solvent activity in electrolyte solutions from molecular simulation of the osmotic pressure

(2016) Maximilian Kohns et al.   JOURNAL OF CHEMICAL PHYSICS

Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route

(2016) A. L. Benavides et al.   JOURNAL OF CHEMICAL PHYSICS

Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility

(2016) Ivo Nezbeda et al.   MOLECULAR PHYSICS

Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations

(2015) Zoltan Mester et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations

(2015) Zoltan Mester et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg2+ion models commonly used in biomolecular simulations

(2015) Maria T. Panteva et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

How to apply the Kirkwood–Buff theory to individual species in salt solutions

(2013) Sondre K. Schnell et al.   CHEMICAL PHYSICS LETTERS

Force fields for divalent cations based on single-ion and ion-pair properties

(2013) Shavkat Mamatkulov et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests

(2013) Filip Moučka et al.   JOURNAL OF CHEMICAL PHYSICS

Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent

(2013) Pengfei Li et al.   Journal of Chemical Theory and Computation

Taking into Account the Ion-Induced Dipole Interaction in the Nonbonded Model of Ions

(2013) Pengfei Li et al.   Journal of Chemical Theory and Computation

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

Magnesium Ion–Water Coordination and Exchange in Biomolecular Simulations

(2012) Olof Allnér et al.   Journal of Chemical Theory and Computation

Kirkwood–Buff Integrals for Finite Volumes

(2012) Peter Krüger et al.   Journal of Physical Chemistry Letters

A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides

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

Simulating water with rigid non-polarizable models: a general perspective

(2011) Carlos Vega et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural parameters of close surroundings of Sr2+ and Ba2+ ions in aqueous solutions of their salts

(2011) P. R. Smirnov et al.   RUSSIAN JOURNAL OF GENERAL CHEMISTRY

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

(2010) Maria Fyta et al.   JOURNAL OF CHEMICAL PHYSICS

Specific ion adsorption at the air/water interface: The role of hydrophobic solvation

(2009) Dominik Horinek et al.   CHEMICAL PHYSICS LETTERS

Rational design of ion force fields based on thermodynamic solvation properties

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

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

Computing accurate potentials of mean force in electrolyte solutions with the generalized gradient-augmented harmonic Fourier beads method

(2008) Ilja V. Khavrutskii et al.   JOURNAL OF CHEMICAL PHYSICS

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