Computer simulations

Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation
Molecular dynamics simulations have been widely used to study solute permeation across biological membranes. The potential of mean …
Carla F. Sousa, Robert Becker, Claus-Michael Lehr, Olga V. Kalinina, Jochen Hub
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Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation
g_wham — A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates
The Weighted Histogram Analysis Method (WHAM) is a standard technique used to compute potentials of mean force (PMFs) from a set of …
Jochen Hub, Bert L. de Groot, David van der Spoel
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g_wham — A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates