Stochastic, resonance-free multiple time-step algorithm for molecular dynamics with very large time steps

Heating and flooding: A unified approach for rapid generation of free energy surfaces

(2012) Ming Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Multiple time scale molecular dynamics for fluids with orientational degrees of freedom. II. Canonical and isokinetic ensembles

(2011) Igor P. Omelyan et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient multiple time scale molecular dynamics: Using colored noise thermostats to stabilize resonances

(2011) Joseph A. Morrone et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature-Accelerated Method for Exploring Polymorphism in Molecular Crystals Based on Free Energy

(2011) Tang-Qing Yu et al.   PHYSICAL REVIEW LETTERS

Molecular Dynamics with Multiple Time Scales: How to Avoid Pitfalls

(2010) Joseph A. Morrone et al.   Journal of Chemical Theory and Computation

Free Energy Calculations: An Efficient Adaptive Biasing Potential Method

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

Advanced multiple time scale molecular dynamics

(2009) Igor P. Omelyan   JOURNAL OF CHEMICAL PHYSICS

A Gentle Stochastic Thermostat for Molecular Dynamics

(2009) Ben Leimkuhler et al.   JOURNAL OF STATISTICAL PHYSICS

Adaptive biasing force method for scalar and vector free energy calculations

(2008) Eric Darve et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Direct Generation of Multidimensional Free Energy Surfaces via Adiabatic Dynamics without Coordinate Transformations

(2008) Jerry B. Abrams et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dynamical Spatial Warping: A Novel Method for the Conformational Sampling of Biophysical Structure

(2008) Peter Minary et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING