Pengfei Li

Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery

Tai‐Sung Lee, Bryce K. Allen, Timothy J. Giese et al. · Journal of Chemical Information and Modeling · 2020 · 359 citations · Full text

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 et al. · Journal of Chemical Theory and Computation · 2018 · 77 citations · Full text

Thermodynamics Perturbation, Engineering, Chemical Analysis +19

Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level

Meiting Wang, Pengfei Li, Xiangyu Jia et al. · Journal of Chemical Information and Modeling · 2017 · 41 citations

Accelerated computation of free energy profile at <i>ab initio</i> quantum mechanical/molecular mechanical accuracy <i>via</i> a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching

Xiaoliang Pan, Pengfei Li, Junming Ho et al. · Physical Chemistry Chemical Physics · 2019 · 39 citations · Full text

Consistent initialization of system of differential-algebraic equations for dynamic simulation of centrifugal chillers

Pengfei Li, Yaoyu Li, John E. Seem · Journal of Building Performance Simulation · 2011 · 25 citations

Numerical Analysis, Rigorous Initialization Methods, Engineering +13