| Developing polarized protein-specific charges for protein dynamics: MD free energy calculation of pKa shifts for Asp26/Asp20 in thioredoxin C Ji, Y Mei, JZH Zhang Biophysical journal 95 (3), 1080-1088, 2008 | 184 | 2008 |
| Insight of MOF environment-dependent enzyme activity via MOFs-in-nanochannels configuration J Guo, L Yang, Z Gao, C Zhao, Y Mei, YY Song ACS Catalysis 10 (10), 5949-5958, 2020 | 121 | 2020 |
| Electrostatic polarization makes a substantial contribution to the free energy of avidin− biotin binding Y Tong, Y Mei, YL Li, CG Ji, JZH Zhang Journal of the American Chemical Society 132 (14), 5137-5142, 2010 | 120 | 2010 |
| Benchmarking the performance of time-dependent density functional theory methods on biochromophores Y Shao, Y Mei, D Sundholm, VRI Kaila Journal of chemical theory and computation 16 (1), 587-600, 2019 | 105 | 2019 |
| A new quantum method for electrostatic solvation energy of protein Y Mei, C Ji, JZH Zhang The Journal of chemical physics 125 (9), 2006 | 102 | 2006 |
| Folding of a helix at room temperature is critically aided by electrostatic polarization of intraprotein hydrogen bonds LL Duan, Y Mei, D Zhang, QG Zhang, JZH Zhang Journal of the American Chemical Society 132 (32), 11159-11164, 2010 | 92 | 2010 |
| Calculations of solvation free energy through energy reweighting from molecular mechanics to quantum mechanics X Jia, M Wang, Y Shao, G Konig, BR Brooks, JZH Zhang, Y Mei Journal of chemical theory and computation 12 (2), 499-511, 2016 | 88 | 2016 |
| Machine-learning-assisted free energy simulation of solution-phase and enzyme reactions X Pan, J Yang, R Van, E Epifanovsky, J Ho, J Huang, J Pu, Y Mei, K Nam, ... Journal of chemical theory and computation 17 (9), 5745-5758, 2021 | 86 | 2021 |
| New method for direct linear-scaling calculation of electron density of proteins Y Mei, DW Zhang, JZH Zhang The Journal of Physical Chemistry A 109 (1), 2-5, 2005 | 85 | 2005 |
| Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4 G König, FC Pickard, Y Mei, BR Brooks Journal of computer-aided molecular design 28, 245-257, 2014 | 82 | 2014 |
| Discovery and characterization of novel, potent, and selective cytochrome P450 2J2 inhibitors S Ren, J Zeng, Y Mei, JZH Zhang, SF Yan, J Fei, L Chen Drug Metabolism and Disposition 41 (1), 60-71, 2013 | 76 | 2013 |
| Some practical approaches to treating electrostatic polarization of proteins C Ji, Y Mei Accounts of Chemical Research 47 (9), 2795-2803, 2014 | 66 | 2014 |
| Intra-protein hydrogen bonding is dynamically stabilized by electronic polarization LL Duan, Y Mei, QG Zhang, JZH Zhang The Journal of chemical physics 130 (11), 2009 | 65 | 2009 |
| Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanics accuracy via a semi-empirical reference potential. I. Weighted thermodynamics … P Li, X Jia, X Pan, Y Shao, Y Mei Journal of chemical theory and computation 14 (11), 5583-5596, 2018 | 60 | 2018 |
| Simulation of NMR data reveals that proteins’ local structures are stabilized by electronic polarization Y Tong, CG Ji, Y Mei, JZH Zhang Journal of the American Chemical Society 131 (24), 8636-8641, 2009 | 59 | 2009 |
| Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions Y Mei, AC Simmonett, FC Pickard IV, RA DiStasio Jr, BR Brooks, Y Shao The Journal of Physical Chemistry A 119 (22), 5865-5882, 2015 | 57 | 2015 |
| Time-dependent density functional theory study of absorption spectra of metallocenes YL Li, L Han, Y Mei, JZH Zhang Chemical Physics Letters 482 (4-6), 217-222, 2009 | 56 | 2009 |
| Quantum computational analysis for drug resistance of HIV‐1 reverse transcriptase to nevirapine through point mutations X He, Y Mei, Y Xiang, DW Zhang, JZH Zhang Proteins: Structure, Function, and Bioinformatics 61 (2), 423-432, 2005 | 56 | 2005 |
| Engineering large-scaled electrochromic semiconductor films as reproductive SERS substrates for operando investigation at the solid/liquid interfaces L Yang, J Feng, JN Wang, Z Gao, J Xu, Y Mei, YY Song Chinese Chemical Letters 33 (12), 5169-5173, 2022 | 53 | 2022 |
| The origin of the cooperativity in the streptavidin-biotin system: A computational investigation through molecular dynamics simulations F Liu, JZH Zhang, Y Mei Scientific reports 6 (1), 27190, 2016 | 53 | 2016 |
John Z.H. ZhangProfessor of Chemistry, NYU Shanghai, ECNU, SUATVerified email at nyu.edu
