1 citations · 1 across the 1 of their papers we have counts for
3 papers
cond-mat.stat-mech2021★ 1 cited
Precise binding free energy calculations for multiple molecules using an optimal measurement network of pairwise differences
Pengfei Li, Zhijie Li, Yu Wang +4
Alchemical binding free energy (BFE) calculations offer an efficient and thermodynamically rigorous approach to in silico binding affinity predictions. As a result of decades of me…
q-bio.BM2020
Best Practices for Alchemical Free Energy Calculations
Antonia S. J. S. Mey, Bryce Allen, Hannah E. Bruce Macdonald +11
Alchemical free energy calculations are a useful tool for predicting free energy differences associated with the transfer of molecules from one environment to another. The hallmark…
cond-mat.stat-mech2018
Molecular simulations minimally restrained by experimental data
Huafeng Xu
One popular approach to incorporating experimental data into molecular simulations is to restrain the ensemble average of observables to their experimental values. Here I derive eq…