80 citations · 81 across the 2 of their papers we have counts for
2 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…
physics.comp-ph2018★ 80 cited
Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation
Pengfei Li, Xiangyu Jia, Xiaoliang Pan +2
Free energy profile (FE Profile) is an essential quantity for the estimation of reaction rate and the validation of reaction mechanism. For chemical reactions in condensed phase or…