| 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 |
| 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 |
| 3D-QSAR, molecular docking, and molecular dynamics simulation study of thieno [3, 2-b] pyrrole-5-carboxamide derivatives as LSD1 inhibitors Y Xu, Z He, H Liu, Y Chen, Y Gao, S Zhang, M Wang, X Lu, C Wang, ... RSC advances 10 (12), 6927-6943, 2020 | 28 | 2020 |
| Host–guest relative binding affinities at density-functional theory level from semiempirical molecular dynamics simulations M Wang, Y Mei, U Ryde Journal of Chemical Theory and Computation 15 (4), 2659-2671, 2019 | 28 | 2019 |
| Predicting relative binding affinity using nonequilibrium QM/MM simulations M Wang, Y Mei, U Ryde Journal of Chemical Theory and Computation 14 (12), 6613-6622, 2018 | 23 | 2018 |
| Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods O Caldararu, MA Olsson, M Misini Ignjatović, M Wang, U Ryde Journal of computer-aided molecular design 32, 1027-1046, 2018 | 22 | 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 |
| Design two novel tetrahydroquinoline derivatives against anticancer target LSD1 with 3D-QSAR model and molecular simulation Y Xu, B Fan, Y Gao, Y Chen, D Han, J Lu, T Liu, Q Gao, JZ Zhang, ... Molecules 27 (23), 8358, 2022 | 11 | 2022 |
| Investigating the binding mode of reversible LSD1 inhibitors derived from stilbene derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation Y Xu, Z He, M Yang, Y Gao, L Jin, M Wang, Y Zheng, X Lu, S Zhang, ... Molecules 24 (24), 4479, 2019 | 10 | 2019 |
| Lysine-Specific Demethylase 1 Inhibitors: A Comprehensive Review Utilizing Computer-Aided Drug Design Technologies D Han, J Lu, B Fan, W Lu, Y Xue, M Wang, T Liu, S Cui, Q Gao, Y Duan, ... Molecules 29 (2), 550, 2024 | 8 | 2024 |
| Design and identification of two novel resveratrol derivatives as potential LSD1 inhibitors Y Xu, Y Gao, M Yang, M Wang, J Lu, Z Wu, J Zhao, Y Yu, C Wang, Z Zhao, ... Future Medicinal Chemistry 13 (17), 1415-1433, 2021 | 7 | 2021 |
| Perspective: Reference-Potential Methods for the Study of Thermodynamic Properties in Chemical Processes: Theory, Applications, and Pitfalls YM Jia-Ning Wang, Yuanfei Xue, Pengfei Li, Xiaoliang Pan, Meiting Wang ... J. Phys. Chem. Lett. 14 (20), 4866-4875, 2023 | 4 | 2023 |
| 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 |
| Convergence criteria for single-step free-energy calculations: the relation between the Π bias measure and the sample variance Meiting Wang, Ye Mei, Ulf Ryde Chem. Sci., 2024 | 2 | 2024 |
Ye Mei (梅晔)East China Normal Universityphy.ecnu.edu.cn üzerinde doğrulanmış e-posta adresine sahip
