| Enhanced sampling in molecular dynamics YI Yang, Q Shao, J Zhang, L Yang, YQ Gao The Journal of chemical physics 151 (7), 2019 | 317 | 2019 |
| Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease H Su, S Yao, W Zhao, Y Zhang, J Liu, Q Shao, Q Wang, M Li, H Xie, ... Nature communications 12 (1), 3623, 2021 | 135 | 2021 |
| Methanol strengthens hydrogen bonds and weakens hydrophobic interactions in proteins–a combined molecular dynamics and NMR study S Hwang, Q Shao, H Williams, C Hilty, YQ Gao The Journal of Physical Chemistry B 115 (20), 6653-6660, 2011 | 98 | 2011 |
| What coronavirus 3C‐like protease tells us: from structure, substrate selectivity, to inhibitor design M Xiong, H Su, W Zhao, H Xie, Q Shao, Y Xu Medicinal Research Reviews 41 (4), 1965-1998, 2021 | 77 | 2021 |
| On the hand-over-hand mechanism of kinesin Q Shao, YQ Gao Proceedings of the National Academy of Sciences 103 (21), 8072-8077, 2006 | 73 | 2006 |
| On the influence of hydrated imidazolium-based ionic liquid on protein structure stability: a molecular dynamics simulation study Q Shao The Journal of chemical physics 139 (11), 2013 | 68 | 2013 |
| From protein denaturant to protectant: comparative molecular dynamics study of alcohol/protein interactions Q Shao, Y Fan, L Yang, Y Qin Gao The Journal of chemical physics 136 (11), 2012 | 66 | 2012 |
| Structural basis for chemokine recognition and receptor activation of chemokine receptor CCR5 H Zhang, K Chen, Q Tan, Q Shao, S Han, C Zhang, C Yi, X Chu, Y Zhu, ... Nature communications 12 (1), 4151, 2021 | 65 | 2021 |
| Thermodynamics and folding pathways of trpzip2: An accelerated molecular dynamics simulation study L Yang, Q Shao, YQ Gao The Journal of Physical Chemistry B 113 (3), 803-808, 2009 | 65 | 2009 |
| From thermodynamics to kinetics: Enhanced sampling of rare events L Yang, CW Liu, Q Shao, J Zhang, YQ Gao Accounts of chemical research 48 (4), 947-955, 2015 | 64 | 2015 |
| Force fields and scoring functions for carbohydrate simulation X Xiong, Z Chen, BP Cossins, Z Xu, Q Shao, K Ding, W Zhu, J Shi Carbohydrate research 401, 73-81, 2015 | 61 | 2015 |
| Exploring transition pathway and free-energy profile of large-scale protein conformational change by combining normal mode analysis and umbrella sampling molecular dynamics J Wang, Q Shao, Z Xu, Y Liu, Z Yang, BP Cossins, H Jiang, K Chen, J Shi, ... The Journal of Physical Chemistry B 118 (1), 134-143, 2014 | 61 | 2014 |
| The effects of organic solvents on the folding pathway and associated thermodynamics of proteins: a microscopic view Y Yu, J Wang, Q Shao, J Shi, W Zhu Scientific Reports 6 (1), 19500, 2016 | 55 | 2016 |
| Structural basis for DNA recognition by STAT6 J Li, JP Rodriguez, F Niu, M Pu, J Wang, LW Hung, Q Shao, Y Zhu, ... Proceedings of the National Academy of Sciences 113 (46), 13015-13020, 2016 | 54 | 2016 |
| Effects of drug-resistant mutations on the dynamic properties of HIV-1 protease and inhibition by Amprenavir and Darunavir Y Yu, J Wang, Q Shao, J Shi, W Zhu Scientific reports 5 (1), 10517, 2015 | 50 | 2015 |
| Comparison between integrated and parallel tempering methods in enhanced sampling simulations L Yang, Q Shao, YQ Gao The Journal of chemical physics 130 (12), 2009 | 50 | 2009 |
| Enhanced sampling molecular dynamics simulation captures experimentally suggested intermediate and unfolded states in the folding pathway of Trp-cage miniprotein Q Shao, J Shi, W Zhu The Journal of Chemical Physics 137 (12), 2012 | 49 | 2012 |
| Effects of turn stability and side-chain hydrophobicity on the folding of β-structures Q Shao, H Wei, YQ Gao Journal of molecular biology 402 (3), 595-609, 2010 | 47 | 2010 |
| A combined theoretical and experimental study of the ammonia tunnel in carbamoyl phosphate synthetase Y Fan, L Lund, Q Shao, YQ Gao, FM Raushel Journal of the American Chemical Society 131 (29), 10211-10219, 2009 | 46 | 2009 |
| Thermodynamics and kinetics simulations of multi-time-scale processes for complex systems YQ Gao, L Yang, Y Fan, Q Shao International Reviews in Physical Chemistry 27 (2), 201-227, 2008 | 40 | 2008 |
