Faunus– a flexible framework for Monte Carlo simulation

Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters

(2013) Christian Kramer et al.   Journal of Chemical Theory and Computation

ESPResSo++: A modern multiscale simulation package for soft matter systems

(2012) Jonathan D. Halverson et al.   COMPUTER PHYSICS COMMUNICATIONS

Solution electrostatics beyond pH: a coarse grained approach to ion specific interactions between macromolecules

(2012) Anıl Kurut et al.   FARADAY DISCUSSIONS

OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation

(2012) Peter Eastman et al.   Journal of Chemical Theory and Computation

Anisotropic Interactions in Protein Mixtures: Self Assembly and Phase Behavior in Aqueous Solution

(2012) Anıl Kurut et al.   Journal of Physical Chemistry Letters

Molecular Mechanisms of Ion-Specific Effects on Proteins

(2012) Kelvin B. Rembert et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Relation between Molecular Shape and the Morphology of Self-Assembling Aggregates: A Simulation Study

(2011) Robert Vácha et al.   BIOPHYSICAL JOURNAL

Replica exchange and expanded ensemble simulations as Gibbs sampling: Simple improvements for enhanced mixing

(2011) John D. Chodera et al.   JOURNAL OF CHEMICAL PHYSICS

Fast Proton Titration Scheme for Multiscale Modeling of Protein Solutions

(2010) Andre Azevedo Reis Teixeira et al.   Journal of Chemical Theory and Computation

Current Status of the AMOEBA Polarizable Force Field

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

Error and efficiency of replica exchange molecular dynamics simulations

(2009) Edina Rosta et al.   JOURNAL OF CHEMICAL PHYSICS

Inclusion of the quadrupole moment when describing polarization. The effect of the dipole-quadrupole polarizability

(2008) Asbjørn Holt et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY