Hysteresis

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
PDF Cite DOI bioRxiv
Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation