| 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 |
| Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory J Liu, X He, JZH Zhang, LW Qi Chemical science 9 (8), 2065-2073, 2018 | 121 | 2018 |
| Ginsenoside Rg1 inhibits glucagon-induced hepatic gluconeogenesis through Akt-FoxO1 interaction Q Liu, FG Zhang, WS Zhang, A Pan, YL Yang, JF Liu, P Li, BL Liu, LW Qi Theranostics 7 (16), 4001, 2017 | 117 | 2017 |
| 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 | 111 | 2013 |
| 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 |
| Fragment quantum mechanical method for large-sized ion–water clusters J Liu, LW Qi, JZH Zhang, X He Journal of chemical theory and computation 13 (5), 2021-2034, 2017 | 61 | 2017 |
| Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins J Liu, JZH Zhang, X He Physical Chemistry Chemical Physics 18 (3), 1864-1875, 2016 | 60 | 2016 |
| Structure of liquid water–a dynamical mixture of tetrahedral and ‘ring-and-chain’like structures J Liu, X He, JZH Zhang Physical Chemistry Chemical Physics 19 (19), 11931-11936, 2017 | 56 | 2017 |
| Calculation of protein–ligand binding affinities based on a fragment quantum mechanical method Jinfeng Liu, Xianwei Wang, John Z. H. Zhang, Xiao He RSC Advances 5 (129), 107020-107030, 2015 | 51 | 2015 |
| Improving the scoring of protein–ligand binding affinity by including the effects of structural water and electronic polarization J Liu, X He, JZH Zhang Journal of chemical information and modeling 53 (6), 1306-1314, 2013 | 50 | 2013 |
| Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21 J Liu, J Yang, XC Zeng, SS Xantheas, K Yagi, X He Nature communications 12 (1), 6141, 2021 | 42 | 2021 |
| 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 |
| Fragment-based quantum mechanical approach to biomolecules, molecular clusters, molecular crystals and liquids J Liu, X He Physical Chemistry Chemical Physics 22 (22), 12341-12367, 2020 | 38 | 2020 |
| Vibrational signatures of isomeric lithiated N-acetyl-D-hexosamines by gas-phase infrared multiple-photon dissociation (IRMPD) spectroscopy Y Tan, N Zhao, J Liu, P Li, CN Stedwell, L Yu, NC Polfer Journal of The American Society for Mass Spectrometry 28 (3), 539-550, 2017 | 37 | 2017 |
| Predicting the phase diagram of solid carbon dioxide at high pressure from first principles Y Han, J Liu, L Huang, X He, J Li npj Quantum Materials 4 (1), 10, 2019 | 35 | 2019 |
| Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical method J Liu, X He Physical Chemistry Chemical Physics 19 (31), 20657-20666, 2017 | 35 | 2017 |
| Differential regulation of baicalin and scutellarin on AMPK and Akt in promoting adipose cell glucose disposal LL Yang, N Xiao, J Liu, K Liu, B Liu, P Li, LW Qi Biochimica et Biophysica Acta (BBA)-Molecular Basis of Disease 1863 (2), 598-606, 2017 | 34 | 2017 |
| Structural–activity relationship of ginsenosides from steamed ginseng in the treatment of erectile dysfunction A Ying, QT Yu, L Guo, WS Zhang, JF Liu, Y Li, H Song, P Li, LW Qi, YZ Ge, ... The American Journal of Chinese Medicine 46 (01), 137-155, 2018 | 33 | 2018 |
| A coupled ionization-conformational equilibrium is required to understand the properties of ionizable residues in the hydrophobic interior of staphylococcal nuclease J Liu, J Swails, JZH Zhang, X He, AE Roitberg Journal of the American Chemical Society 140 (5), 1639-1648, 2018 | 28 | 2018 |
| Effect of pterostilbene, a natural derivative of resveratrol, in the treatment of colorectal cancer through Top1/Tdp1-mediated DNA repair pathway Y Zhang, Y Li, C Sun, X Chen, L Han, T Wang, J Liu, X Chen, D Zhao Cancers 13 (16), 4002, 2021 | 24 | 2021 |
Xiao HeProfessor, School of Chemistry and Molecular Engineering, East China Normal UniversityDirección de correo verificada de phy.ecnu.edu.cn
