| 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 | 87 | 2016 |
| 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 | 61 | 2018 |
| DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model W Lu, J Zhang, W Huang, Z Zhang, X Jia, Z Wang, L Shi, C Li, ... Nature Communications 15 (1), 1071, 2024 | 57 | 2024 |
| Hybrid QM/MM study of FMO complex with polarized protein-specific charge X Jia, Y Mei, JZH Zhang, Y Mo Scientific reports 5 (1), 17096, 2015 | 44 | 2015 |
| An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins X Jia, X Wang, J Liu, JZH Zhang, Y Mei, X He The Journal of Chemical Physics 139 (21), 2013 | 40 | 2013 |
| Efficient strategy for the calculation of solvation free energies in water and chloroform at the quantum mechanical/molecular mechanical level M Wang, P Li, X Jia, W Liu, Y Shao, W Hu, J Zheng, BR Brooks, Y Mei Journal of Chemical Information and Modeling 57 (10), 2476-2489, 2017 | 36 | 2017 |
| The F130L mutation in streptavidin reduces its binding affinity to biotin through electronic polarization effect J Zeng, X Jia, JZH Zhang, Y Mei Journal of Computational Chemistry 34 (31), 2677-2686, 2013 | 21 | 2013 |
| Solvation Free Energy Calculation Using a Fixed-Charge Model: Implicit and Explicit Treatments of the Polarization Effect X Jia, P Li The Journal of Physical Chemistry B 123 (5), 1139-1148, 2019 | 13 | 2019 |
| Efficient computation of free energy surfaces of Diels–Alder reactions in explicit solvent at ab initio QM/MM level P Li, F Liu, X Jia, Y Shao, W Hu, J Zheng, Y Mei Molecules 23 (10), 2487, 2018 | 12 | 2018 |
| Calculations of the absolute binding free energies for Ralstonia solanacearum lectins bound with methyl-α-l-fucoside at molecular mechanical and quantum mechanical/molecular … W Liu, X Jia, M Wang, P Li, X Wang, W Hu, J Zheng, Y Mei RSC advances 7 (61), 38570-38580, 2017 | 12 | 2017 |
| Assessing the accuracy of the general AMBER force field for 2, 2, 2-trifluoroethanol as solvent X Jia, JZH Zhang, Y Mei Journal of molecular modeling 19, 2355-2361, 2013 | 12 | 2013 |
| Evidence for water antibonding orbital mixing in the hydrated electron from its oxygen 1s X-ray absorption spectrum X Li, X Jia, ASP Paz, Y Cao, WJ Glover Journal of the American Chemical Society 144 (43), 19668-19672, 2022 | 9 | 2022 |
| Folding simulation of Trp-cage utilizing a new AMBER compatible force field with coupled main chain torsions L Mou, X Jia, Y Gao, Y Li, JZH Zhang, Y Mei Journal of Theoretical and Computational Chemistry 13 (04), 1450026, 2014 | 9 | 2014 |
| Accessing the applicability of polarized protein‐specific charge in linear interaction energy analysis X Jia, J Zeng, JZH Zhang, Y Mei Journal of Computational Chemistry 35 (9), 737-747, 2014 | 9 | 2014 |
| An Approach to Computing Solvent Reorganization Energy B Wang, C Li, J Xiangyu, T Zhu, JZH Zhang Journal of chemical theory and computation 16 (10), 6513-6519, 2020 | 6 | 2020 |
| Free energy change estimation: The Divide and Conquer MBAR method X Jia, H Ge, Y Mei Journal of Computational Chemistry 42 (17), 1204-1211, 2021 | 4 | 2021 |
| Solvation Free Energy Calculations: The Combination between the Implicitly Polarized Fixed-charge Model and the Reference Potential Strategy. X Jia Journal of Computational Chemistry, 2019 | 3 | 2019 |
| Comparison of Accuracy and Convergence Rate between Equilibrium and Nonequilibrium Alchemical Transformations for Calculation of Relative Binding Free Energy P Li, X Jia, M Wang, Y Mei Chinese Journal of Chemical Physics 30 (6), 789-799, 2017 | 3 | 2017 |
| Efficient calculation of excess free energy of pure and mixed alcohol solutions C Li, B Wang, X Jia, JZH Zhang Chemical Physics Letters 749, 137397, 2020 | 1 | 2020 |
| Discovery of a Novel p38α-MK2 Complex Inhibitor as a Potential Choice for Autoimmune Diseases D Fu, Z Yang, X Jia, T Han, L Han, X Zhang, Y Xia, S Wang, L Jin, Z Hu, ... Journal of Medicinal Chemistry, 2025 | | 2025 |
Ye Mei (梅晔)East China Normal UniversityBestätigte E-Mail-Adresse bei phy.ecnu.edu.cn