| Extensive Assessment of Various Computational Methods for Aspartate’s pKa Shift Z Sun, X Wang, J Song Journal of Chemical Information and Modeling 57 (7), 1621-1639, 2017 | 55 | 2017 |
| BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation ZX Sun, XH Wang, JZH Zhang Physical Chemistry Chemical Physics 19 (23), 15005-15020, 2017 | 53 | 2017 |
| Protonation-dependent base flipping in the catalytic triad of a small RNA Z Sun, X Wang, JZH Zhang Chemical Physics Letters 684, 239-244, 2017 | 40 | 2017 |
| BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation: the nonequilibrium stratification X Wang, X Tu, JZH Zhang, Z Sun Physical Chemistry Chemical Physics 20 (3), 2009-2021, 2018 | 38 | 2018 |
| A theoretical interpretation of variance-based convergence criteria in perturbation-based theories X Wang, Z Sun arXiv preprint arXiv:1803.03123, 2018 | 34 | 2018 |
| BAR‐based optimum adaptive steered MD for configurational sampling X Wang, X Tu, B Deng, JZH Zhang, Z Sun Journal of Computational Chemistry 40 (12), 1270-1289, 2019 | 33 | 2019 |
| Determination of base-flipping free-energy landscapes from nonequilibrium stratification X Wang, Z Sun Journal of Chemical Information and Modeling 59 (6), 2980-2994, 2019 | 28 | 2019 |
| Sulfur-substitution-induced base flipping in the DNA duplex Z Sun, X Wang, JZH Zhang, Q He Physical Chemistry Chemical Physics 21 (27), 14923-14940, 2019 | 28 | 2019 |
| BAR-based multi-dimensional nonequilibrium pulling for indirect construction of a QM/MM free energy landscape X Wang, Q He, Z Sun Physical Chemistry Chemical Physics 21 (12), 6672-6688, 2019 | 27 | 2019 |
| Optimization of convergence criteria for fragmentation methods Z Sun, T Zhu, X Wang, Y Mei, JZH Zhang Chemical Physics Letters 687, 163-170, 2017 | 24 | 2017 |
| Conformational fluctuations in GTP-bound K-Ras: A metadynamics perspective with harmonic linear discriminant analysis X Wang Journal of Chemical Information and Modeling 61 (10), 5212-5222, 2021 | 20 | 2021 |
| Understanding PIM-1 kinase inhibitor interactions with free energy simulation X Wang, Z Sun Physical Chemistry Chemical Physics 21 (14), 7544-7558, 2019 | 20 | 2019 |
| Theoretical understanding of the thermodynamics and interactions in transcriptional regulator TtgR–ligand binding Z Sun, X Wang, JZH Zhang Physical Chemistry Chemical Physics 22 (3), 1511-1524, 2020 | 18 | 2020 |
| Understanding Aldose Reductase-Inhibitors interactions with free energy simulation Z Sun, X Wang, Q Zhao, T Zhu Journal of Molecular Graphics and Modelling 91, 10-21, 2019 | 14 | 2019 |
| Determination of binding affinities of 3-Hydroxy-3-methylglutaryl coenzyme a reductase inhibitors from free energy calculation Z Sun, X Wang, JZH Zhang Chemical Physics Letters 723, 1-10, 2019 | 13 | 2019 |
| Thermodynamics of Helix formation in small peptides of varying length in vacuo, implicit solvent and explicit solvent: Comparison between AMBER force fields Z Sun, X Wang Journal of Theoretical and Computational Chemistry 18 (03), 1950015, 2019 | 11 | 2019 |
| Thermodynamics of helix formation in small peptides of varying length in vacuo, in implicit solvent, and in explicit solvent X Wang, B Deng, Z Sun Journal of Molecular Modeling 25, 1-18, 2019 | 10 | 2019 |
| 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 | 10 | 2017 |
| Molecular modelling of ionic liquids: Situations when charge scaling seems insufficient Z Sun, L Zheng, ZY Zhang, Y Cong, M Wang, X Wang, J Yang, Z Liu, ... Molecules 28 (2), 800, 2023 | 7 | 2023 |
| Host Dynamics under General-Purpose Force Fields X Wang, Z Huai, Z Sun Molecules 28 (16), 5940, 2023 | 5 | 2023 |
