Xiangyu Jia

DynamicBind: predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model

Wei Lu, Jixian Zhang, Weifeng Huang et al. · Nature Communications · 2024 · 141 citations · Full text

Molecular Dynamics, Engineering, Protein Function +15

Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

Xiangyu Jia, Meiting Wang, Yihan Shao et al. · Journal of Chemical Theory and Computation · 2016 · 88 citations

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

Hybrid QM/MM study of FMO complex with polarized protein-specific charge

Xiangyu Jia, Ye Mei, John Z. H. Zhang et al. · Scientific Reports · 2015 · 44 citations · Full text

An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins

Xiangyu Jia, Xianwei Wang, Jinfeng Liu et al. · The Journal of Chemical Physics · 2013 · 41 citations