Accuracy limit of rigid 3-point water models

Assessing the Current State of Amber Force Field Modifications for DNA

(2016) Rodrigo Galindo-Murillo et al.   Journal of Chemical Theory and Computation

Origin of Asymmetric Solvation Effects for Ions in Water and Organic Solvents Investigated Using Molecular Dynamics Simulations: The Swain Acity–Basity Scale Revisited

(2016) Maria M. Reif et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Free energy analysis and mechanism of base pair stacking in nicked DNA

(2016) Florian Häse et al.   NUCLEIC ACIDS RESEARCH

The interplay between dynamic heterogeneities and structure of bulk liquid water: A molecular dynamics simulation study

(2015) Pierfranco Demontis et al.   JOURNAL OF CHEMICAL PHYSICS

Binding Enthalpy Calculations for a Neutral Host–Guest Pair Yield Widely Divergent Salt Effects across Water Models

(2015) Kaifu Gao et al.   Journal of Chemical Theory and Computation

Protein–Ligand Electrostatic Binding Free Energies from Explicit and Implicit Solvation

(2015) Saeed Izadi et al.   Journal of Chemical Theory and Computation

Improved Force Field Parameters Lead to a Better Description of RNA Structure

(2015) Christina Bergonzo et al.   Journal of Chemical Theory and Computation

Systematic Parameterization of Monovalent Ions Employing the Nonbonded Model

(2015) Pengfei Li et al.   Journal of Chemical Theory and Computation

Accurate Evaluation of Charge Asymmetry in Aqueous Solvation

(2015) Abhishek Mukhopadhyay et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water Dispersion Interactions Strongly Influence Simulated Structural Properties of Disordered Protein States

(2015) Stefano Piana et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Charge Asymmetry at Aqueous Hydrophobic Interfaces and Hydration Shells

(2014) Rüdiger Scheu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Communication: Modeling charge-sign asymmetric solvation free energies with nonlinear boundary conditions

(2014) Jaydeep P. Bardhan et al.   JOURNAL OF CHEMICAL PHYSICS

An Overview of Electrostatic Free Energy Computations for Solutions and Proteins

(2014) Yen-Lin Lin et al.   Journal of Chemical Theory and Computation

Building Water Models: A Different Approach

(2014) Saeed Izadi et al.   Journal of Physical Chemistry Letters

Building Force Fields: An Automatic, Systematic, and Reproducible Approach

(2014) Lee-Ping Wang et al.   Journal of Physical Chemistry Letters

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

A systematic development of a polarizable potential of water

(2013) Péter T. Kiss et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range

(2013) Lawrie B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

Point Charges Optimally Placed to Represent the Multipole Expansion of Charge Distributions

(2013) Ramu Anandakrishnan et al.   PLoS One

Natural polarizability and flexibility via explicit valency: The case of water

(2012) Seyit Kale et al.   JOURNAL OF CHEMICAL PHYSICS

Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies

(2012) Jaydeep P. Bardhan et al.   JOURNAL OF CHEMICAL PHYSICS

Charge Hydration Asymmetry: The Basic Principle and How to Use It to Test and Improve Water Models

(2012) Abhishek Mukhopadhyay et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simple Liquid Models with Corrected Dielectric Constants

(2012) Christopher J. Fennell et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The large quadrupole of water molecules

(2011) Shuqiang Niu et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the Surface Potential of Water

(2011) Shawn M. Kathmann 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

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

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

Gas-phase electrochemistry: Measuring absolute potentials and investigating ion and electron hydration

(2011) William A. Donald et al.   PURE AND APPLIED CHEMISTRY

Biomolecular modeling and simulation: a field coming of age

(2011) Tamar Schlick et al.   QUARTERLY REVIEWS OF BIOPHYSICS

Understanding structural effects of multipole moments on aqueous solvation of ions using the soft-sticky dipole–quadrupole–octupole water model

(2010) Jerez A. Te et al.   CHEMICAL PHYSICS LETTERS

Properties of water along the liquid-vapor coexistence curve via molecular dynamics simulations using the polarizable TIP4P-QDP-LJ water model

(2009) Brad A. Bauer et al.   JOURNAL OF CHEMICAL PHYSICS

Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic Simulations

(2009) David L. Mobley et al.   Journal of Chemical Theory and Computation

CHARMM: The biomolecular simulation program

(2009) B. R. Brooks et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

What ice can teach us about water interactions: a critical comparison of the performance of different water models

(2008) C. Vega et al.   FARADAY DISCUSSIONS

Charge Asymmetries in Hydration of Polar Solutes

(2008) David L. Mobley 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

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

(2008) C Vega et al.   JOURNAL OF PHYSICS-CONDENSED MATTER