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Journal of Chemical Theory and Computation|November 20, 2015
Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent ModelTong Zhu, John Z H Zhang, Xiao HeThe Journal of Chemical Physics|November 17, 2015
Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductaseXianwei Wang, John Z H Zhang, Xiao HeJournal of Computational Chemistry|December 16, 2015
A new algorithm for construction of coarse-grained sites of large biomoleculesMin Li, John Z H Zhang, Fei XiaBiophysical Journal|July 23, 2008
Developing polarized protein-specific charges for protein dynamics: MD free energy calculation of pKa shifts for Asp26/Asp20 in thioredoxinChangge Ji, Ye Mei, John Z H ZhangJournal of Molecular Modeling|February 12, 2013
Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solventXiangyu Jia, John Z H Zhang, Ye MeiJournal of Chemical Theory and Computation|October 27, 2016
TMFF-A Two-Bead Multipole Force Field for Coarse-Grained Molecular Dynamics Simulation of ProteinMin Li, Fengjiao Liu, John Z H ZhangThe Journal of Physical Chemistry. A|July 12, 2019
Molecular Dynamics Simulation of Zinc Ion in Water with an ab Initio Based Neural Network PotentialMingyuan Xu, Tong Zhu, John Z H ZhangMolecules (Basel, Switzerland)|June 27, 2025
Discovery of Novel Inhibitors of Aspergillus fumigatus DHODH via Virtual Screening, MD Simulation, and In Vitro Activity AssayKaige Li, Wei Xia, John Z H ZhangThe Journal of Chemical Physics|March 17, 2025
Protein solvation: Site-specific hydrophilicity, hydrophobicity, counter ions, and interaction entropyChao Zhang, Kaifang Huang, John Z H ZhangMethods in Molecular Biology (Clifton, N.J.)|December 10, 2021
Computational Alanine Scanning Reveals Common Features of TCR/pMHC Recognition in HLA-DQ8-Associated Celiac DiseaseLinqiong Qiu, Jianing Song, John Z H ZhangPageof 82