Efficient newton–raphson/singular value decomposition‐based optimization scheme with dynamically updated critical condition number for rapid convergence of weighted histogram analysis method equations

Fast Solver for Large Scale Multistate Bennett Acceptance Ratio Equations

(2019) Xinqiang Ding et al.   Journal of Chemical Theory and Computation

Accelerating the weighted histogram analysis method by direct inversion in the iterative subspace

(2016) Cheng Zhang et al.   MOLECULAR SIMULATION

Efficient Determination of Free Energy Landscapes in Multiple Dimensions from Biased Umbrella Sampling Simulations Using Linear Regression

(2015) Yilin Meng et al.   Journal of Chemical Theory and Computation

Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning

(2015) Chad W. Hopkins et al.   Journal of Chemical Theory and Computation

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

Density functional tight binding

(2014) M. Elstner et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Theory of binless multi-state free energy estimation with applications to protein-ligand binding

(2012) Zhiqiang Tan et al.   JOURNAL OF CHEMICAL PHYSICS

Convergence and error estimation in free energy calculations using the weighted histogram analysis method

(2011) Fangqiang Zhu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Umbrella sampling

(2011) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

(2009) M. J. Harvey et al.   Journal of Chemical Theory and Computation

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS