| Fragment quantum mechanical calculation of proteins and its applications X He, T Zhu, X Wang, J Liu, JZH Zhang Accounts of chemical research 47 (9), 2748-2757, 2014 | 189 | 2014 |
| Electrostatically embedded generalized molecular fractionation with conjugate caps method for full quantum mechanical calculation of protein energy X Wang, J Liu, JZH Zhang, X He The Journal of Physical Chemistry A 117 (32), 7149-7161, 2013 | 110 | 2013 |
| Effect of strong electric field on the conformational integrity of insulin X Wang, Y Li, X He, S Chen, JZH Zhang The Journal of Physical Chemistry A 118 (39), 8942-8952, 2014 | 72 | 2014 |
| Quantum Fragment Based ab Initio Molecular Dynamics for Proteins J Liu, T Zhu, X Wang, X He, JZH Zhang Journal of chemical theory and computation 11 (12), 5897-5905, 2015 | 65 | 2015 |
| Effect of electrostatic polarization and bridging water on CDK2–ligand binding affinities calculated using a highly efficient interaction entropy method L Duan, G Feng, X Wang, L Wang, Q Zhang Physical Chemistry Chemical Physics 19 (15), 10140-10152, 2017 | 56 | 2017 |
| Calculation of protein–ligand binding affinities based on a fragment quantum mechanical method J Liu, X Wang, JZH Zhang, X He RSC advances 5 (129), 107020-107030, 2015 | 51 | 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 | 39 | 2013 |
| How Well Can the M06 Suite of Functionals Describe the Electron Densities of Ne, Ne6+, and Ne8+? Y Wang, X Wang, DG Truhlar, X He Journal of chemical theory and computation 13 (12), 6068-6077, 2017 | 36 | 2017 |
| Tuning the optical properties in CsPbBr 3 quantum dot-doped glass by modulation of its network topology Z Xu, T Chen, D Zhang, G Zheng, Z Wang, Z Ma, J Yan, X Wang, X Liu, ... Journal of Materials Chemistry C 9 (21), 6863-6872, 2021 | 31 | 2021 |
| Modulation of terahertz-spectrum generation from an air plasma by tunable three-color laser pulses C Lu, C Zhang, L Zhang, X Wang, S Zhang Physical Review A 96 (5), 053402, 2017 | 27 | 2017 |
| Predicting mutation-induced Stark shifts in the active site of a protein with a polarized force field X Wang, X He, JZH Zhang The Journal of Physical Chemistry A 117 (29), 6015-6023, 2013 | 27 | 2013 |
| Room-temperature dynamic nuclear polarization enhanced NMR spectroscopy of small biological molecules in water D Dai, X Wang, Y Liu, XL Yang, C Glaubitz, V Denysenkov, X He, ... Nature communications 12 (1), 6880, 2021 | 23 | 2021 |
| A test of AMBER force fields in predicting the secondary structure of α-helical and β-hairpin peptides Y Gao, C Zhang, X Wang, T Zhu Chemical Physics Letters 679, 112-118, 2017 | 21 | 2017 |
| An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase X Wang, X He Molecules 23 (10), 2410, 2018 | 20 | 2018 |
| Cholesterylation of Smoothened is a calcium-accelerated autoreaction involving an intramolecular ester intermediate A Hu, JZ Zhang, J Wang, CC Li, M Yuan, G Deng, ZC Lin, ZP Qiu, HY Liu, ... Cell research 32 (3), 288-301, 2022 | 19 | 2022 |
| A quantum mechanical computational method for modeling electrostatic and solvation effects of protein X Wang, Y Li, Y Gao, Z Yang, C Lu, T Zhu Scientific Reports 8 (1), 5475, 2018 | 19 | 2018 |
| Trypsin-Ligand binding affinities calculated using an effective interaction entropy method under polarized force field Y Cong, M Li, G Feng, Y Li, X Wang, L Duan Scientific reports 7 (1), 17708, 2017 | 16 | 2017 |
| Pressure-induced magnetic moment abnormal increase in Mn2FeAl and non-continuing decrease in Fe2MnAl via first principles Y Ze-Jin, G Qing-He, X Heng-Na, S Ju-Xiang, W Xian-Wei, X Zhi-Jun Scientific Reports 7 (1), 16522, 2017 | 16 | 2017 |
| Quantum mechanical calculation of electric fields and vibrational Stark shifts at active site of human aldose reductase X Wang, JZH Zhang, X He The Journal of Chemical Physics 143 (18), 2015 | 13 | 2015 |
| Enhancement and modulation of terahertz radiation by multi-color laser pulses MJ Pei, CH Lu, XW Wang, ZR Sun, SA Zhang Chinese Physics B 27 (8), 084209, 2018 | 10 | 2018 |
Xiao HeProfessor, School of Chemistry and Molecular Engineering, East China Normal UniversityVerified email at phy.ecnu.edu.cn
