| Interaction entropy for protein-protein binding Z Sun, YN Yan, M Yang, JZH Zhang The Journal of chemical physics 146 (12), 2017 | 107 | 2017 |
| Interaction entropy for computational alanine scanning in protein–protein binding L Qiu, Y Yan, Z Sun, J Song, JZH Zhang Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (2), e1342, 2018 | 63 | 2018 |
| Protein–ligand empirical interaction components for virtual screening Y Yan, W Wang, Z Sun, JZH Zhang, C Ji Journal of chemical information and modeling 57 (8), 1793-1806, 2017 | 59 | 2017 |
| 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 | 54 | 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 | 52 | 2017 |
| A general picture of cucurbit [8] uril host–guest binding Z Sun, Z Huai, Q He, Z Liu Journal of chemical information and modeling 61 (12), 6107-6134, 2021 | 39 | 2021 |
| 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 | 39 | 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 |
| SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations Z Huai, H Yang, X Li, Z Sun Journal of Computer-Aided Molecular Design 35, 117-129, 2021 | 33 | 2021 |
| 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 |
| A theoretical interpretation of variance-based convergence criteria in perturbation-based theories X Wang, Z Sun arXiv preprint arXiv:1803.03123, 2018 | 33 | 2018 |
| Thermodynamic insights of base flipping in TNA duplex: force fields, salt concentrations, and free-energy simulation methods Z Sun, JZH Zhang CCS Chemistry 3 (2), 1026-1039, 2021 | 32 | 2021 |
| SAMPL6 host–guest binding affinities and binding poses from spherical-coordinates-biased simulations Z Sun, Q He, X Li, Z Zhu Journal of Computer-Aided Molecular Design 34, 589-600, 2020 | 27 | 2020 |
| 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 | 27 | 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 | 27 | 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 |
| SAMPL7 trimertrip host–guest binding poses and binding affinities from spherical-coordinates-biased simulations Z Sun Journal of Computer-Aided Molecular Design 35 (1), 105-115, 2021 | 25 | 2021 |
| Binding thermodynamics and interaction patterns of inhibitor-major urinary protein-I binding from extensive free-energy calculations: benchmarking AMBER force fields Z Huai, Z Shen, Z Sun Journal of Chemical Information and Modeling 61 (1), 284-297, 2020 | 25 | 2020 |
| 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 |
| Ion dynamics and selectivity of Nav channels from molecular dynamics simulation Z Sun, Z Gong, F Xia, X He Chemical Physics 548, 111245, 2021 | 23 | 2021 |
John Z.H. ZhangECNU and NYU at ShanghaiVerified email at nyu.edu
