| High-throughput computational screening of 137953 metal–organic frameworks for membrane separation of a CO 2/N 2/CH 4 mixture Z Qiao, C Peng, J Zhou, J Jiang Journal of Materials Chemistry A 4 (41), 15904-15912, 2016 | 124 | 2016 |
| Lipase adsorption on different nanomaterials: a multi-scale simulation study D Zhao, C Peng, J Zhou Physical Chemistry Chemical Physics 17 (2), 840-850, 2015 | 90 | 2015 |
| Adsorption of hydrophobin on different self-assembled monolayers: the role of the hydrophobic dipole and the electric dipole C Peng, J Liu, D Zhao, J Zhou Langmuir 30 (38), 11401-11411, 2014 | 77 | 2014 |
| Molecular understanding of the penetration of functionalized gold nanoparticles into asymmetric membranes X Quan, C Peng, D Zhao, L Li, J Fan, J Zhou Langmuir 33 (1), 361-371, 2017 | 56 | 2017 |
| Molecular understanding of laccase adsorption on charged self-assembled monolayers J Liu, Y Xie, C Peng, G Yu, J Zhou The Journal of Physical Chemistry B 121 (47), 10610-10617, 2017 | 38 | 2017 |
| Prediction of the relative free energies of drug polymorphs above zero kelvin M Yang, E Dybeck, G Sun, C Peng, B Samas, VM Burger, Q Zeng, Y Jin, ... Crystal Growth & Design 20 (8), 5211-5224, 2020 | 37 | 2020 |
| A cloud computing platform for scalable relative and absolute binding free energy predictions: New opportunities and challenges for drug discovery Z Lin, J Zou, S Liu, C Peng, Z Li, X Wan, D Fang, J Yin, G Gobbo, Y Chen, ... Journal of Chemical Information and Modeling 61 (6), 2720-2732, 2021 | 35 | 2021 |
| Molecular simulations of cytochrome c adsorption on positively charged surfaces: the influence of anion type and concentration C Peng, J Liu, Y Xie, J Zhou Physical Chemistry Chemical Physics 18 (15), 9979-9989, 2016 | 32 | 2016 |
| Structural properties of polymer-brush-grafted gold nanoparticles at the oil–water interface: Insights from coarse-grained simulations X Quan, CW Peng, J Dong, J Zhou Soft Matter 12 (14), 3352-3359, 2016 | 31 | 2016 |
| Molecular Simulations of Cytochrome c Adsorption on a Bare Gold Surface: Insights for the Hindrance of Electron Transfer C Peng, J Liu, J Zhou The Journal of Physical Chemistry C 119 (35), 20773-20781, 2015 | 29 | 2015 |
| Molecular simulation study of feruloyl esterase adsorption on charged surfaces: effects of surface charge density and ionic strength J Liu, C Peng, G Yu, J Zhou Langmuir 31 (39), 10751-10763, 2015 | 23 | 2015 |
| Molecular simulations of myoglobin adsorbed on rutile (1 1 0) and (0 0 1) surfaces C Yang, C Peng, D Zhao, C Liao, J Zhou, X Lu Fluid Phase Equilibria 362, 349-354, 2014 | 21 | 2014 |
| Scaffold hopping transformations using auxiliary restraints for calculating accurate relative binding free energies J Zou, Z Li, S Liu, C Peng, D Fang, X Wan, Z Lin, TS Lee, DP Raleigh, ... Journal of chemical theory and computation 17 (6), 3710-3726, 2021 | 12 | 2021 |
| Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K-β Case Study L Wei, M Xu, Z Liu, C Jiang, X Lin, Y Hu, X Wen, R Zou, C Peng, H Lin, ... Journal of Chemical Information and Modeling 63 (16), 5341-5355, 2023 | 5 | 2023 |
| Application scenario-oriented molecule generation platform developed for drug discovery L Zheng, F Shi, C Peng, M Xu, F Fan, Y Li, L Zhang, J Du, Z Wang, Z Lin, ... Methods 222, 112-121, 2024 | 2 | 2024 |
| Computer Simulations of Fibronectin Adsorption on Graphene Modified Titanium Dioxide Surfaces C Yang, C Peng, C Liao, J Zhou Acta Chimica Sinica 72 (3), 401, 2014 | 2 | 2014 |
| Molecular force field multi-objective fitting algorithm library and workflow H Lin, M Yang, P Chunwang, WU Chunan, J Ma, WEN Shuhao, ... US Patent App. 17/432,092, 2022 | | 2022 |
| Correction to “A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery” Z Lin, J Zou, S Liu, C Peng, Z Li, X Wan, D Fang, J Yin, G Gobbo, Y Chen, ... Journal of Chemical Information and Modeling 61 (9), 4819-4819, 2021 | | 2021 |
| GROMACS cloud computing process control method SUN Guangxu, P Chunwang, M Yang, H Xiao, Y Liu, J Ma, LAI Lipeng, ... US Patent 10,922,453, 2021 | | 2021 |
| Computer simulation of bioenergy-oriented enzyme immobilization Z Daohui, P Chunwang, L Chenyi, Z Jian CIESC Journal 65 (5), 1828, 0 | | |
