Accelerated weight histogram method for exploring free energy landscapes

Robust Estimation of Diffusion-Optimized Ensembles for Enhanced Sampling

(2014) Pengfei Tian et al.   Journal of Chemical Theory and Computation

Molecular Dynamics in the Multicanonical Ensemble: Equivalence of Wang–Landau Sampling, Statistical Temperature Molecular Dynamics, and Metadynamics

(2014) Christoph Junghans et al.   Journal of Chemical Theory and Computation

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

(2013) Sander Pronk et al.   BIOINFORMATICS

Force-Field Dependence of Chignolin Folding and Misfolding: Comparison with Experiment and Redesign

(2012) Petra Kührová et al.   BIOPHYSICAL JOURNAL

Improving the efficiency of extended ensemble simulations: The accelerated weight histogram method

(2012) Jack Lidmar   PHYSICAL REVIEW E

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

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

Flux Tempered Metadynamics

(2011) Sadanand Singh et al.   JOURNAL OF STATISTICAL PHYSICS

Improving the Wang-Landau algorithm for polymers and proteins

(2010) Adam D. Swetnam et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Free Energy Calculations: An Efficient Adaptive Biasing Potential Method

(2010) Bradley M. Dickson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Optimal modification factor and convergence of the Wang-Landau algorithm

(2008) Chenggang Zhou et al.   PHYSICAL REVIEW E

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS

P-LINCS:  A Parallel Linear Constraint Solver for Molecular Simulation

(2007) Berk Hess   Journal of Chemical Theory and Computation