| Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions Y Wang, M Liu, J Gao Proceedings of the National Academy of Sciences 117 (25), 13967-13974, 2020 | 308 | 2020 |
| Explicit polarization: A quantum mechanical framework for developing next generation force fields J Gao, DG Truhlar, Y Wang, MJM Mazack, P Löffler, MR Provorse, ... Accounts of Chemical Research 47 (9), 2837-2845, 2014 | 91 | 2014 |
| QM/MM through the 1990s: the first twenty years of method development and applications M Liu, Y Wang, Y Chen, MJ Field, J Gao Israel journal of chemistry 54 (8‐9), 1250-1263, 2014 | 51 | 2014 |
| Cushing’s syndrome driver mutation disrupts protein kinase A allosteric network, altering both regulation and substrate specificity C Walker, Y Wang, C Olivieri, A Karamafrooz, J Casby, K Bathon, ... Science Advances 5 (8), eaaw9298, 2019 | 48 | 2019 |
| Density functional theory study of the aluminium (III) hydrolysis in aqueous solution W Yang, Z Qian, Q Miao, Y Wang, S Bi Physical Chemistry Chemical Physics 11 (14), 2396-2401, 2009 | 47 | 2009 |
| Multilevel X-Pol: A fragment-based method with mixed quantum mechanical representations of different fragments Y Wang, CP Sosa, A Cembran, DG Truhlar, J Gao The Journal of Physical Chemistry B 116 (23), 6781-6788, 2012 | 41 | 2012 |
| Globally correlated conformational entropy underlies positive and negative cooperativity in a kinase’s enzymatic cycle Y Wang, M VS, J Kim, G Li, LG Ahuja, P Aoto, SS Taylor, G Veglia Nature communications 10 (1), 799, 2019 | 39 | 2019 |
| Communication: Variational many-body expansion: Accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization method J Gao, Y Wang The Journal of Chemical Physics 136 (7), 2012 | 38 | 2012 |
| Dynamical and allosteric regulation of photoprotection in light harvesting complex II H Li, Y Wang, M Ye, S Li, D Li, H Ren, M Wang, L Du, H Li, G Veglia, ... Science China Chemistry 63, 1121-1133, 2020 | 33 | 2020 |
| Conformational Landscape of the PRKACA-DNAJB1 Chimeric Kinase, the Driver for Fibrolamellar Hepatocellular Carcinoma MD Tomasini, Y Wang, A Karamafrooz, G Li, T Beuming, J Gao, SS Taylor, ... Scientific reports 8 (1), 720, 2018 | 33 | 2018 |
| Polarized molecular orbital model chemistry 3. The PMO method extended to organic chemistry M Isegawa, L Fiedler, HR Leverentz, Y Wang, S Nachimuthu, J Gao, ... Journal of chemical theory and computation 9 (1), 33-45, 2013 | 33 | 2013 |
| On the interfragment exchange in the X-Pol method A Cembran, P Bao, Y Wang, L Song, DG Truhlar, J Gao Journal of chemical theory and computation 6 (8), 2469-2476, 2010 | 32 | 2010 |
| An alternatingly amphiphilic, resistance-resistant antimicrobial oligoguanidine with dual mechanisms of action Z Chen, C Zhou, Y Xu, K Wen, J Song, S Bai, C Wu, W Huang, Q Cai, ... Biomaterials 275, 120858, 2021 | 30 | 2021 |
| Defective internal allosteric network imparts dysfunctional ATP/substrate-binding cooperativity in oncogenic chimera of protein kinase A C Olivieri, C Walker, A Karamafrooz, Y Wang, VS Manu, F Porcelli, ... Communications biology 4 (1), 321, 2021 | 21 | 2021 |
| Multi-state recognition pathway of the intrinsically disordered protein kinase inhibitor by protein kinase A C Olivieri, Y Wang, GC Li, M VS, J Kim, BR Stultz, M Neibergall, F Porcelli, ... Elife 9, e55607, 2020 | 21 | 2020 |
| Projected hybrid orbitals: a general QM/MM method Y Wang, J Gao The Journal of Physical Chemistry B 119 (3), 1213-1224, 2015 | 21 | 2015 |
| Theoretical investigation of dehydration of aquated Al (OH) 2+ species in aqueous solution Z Qian, H Feng, W Yang, Z Zhang, Y Wang, S Bi Dalton Transactions, 1554-1558, 2009 | 19 | 2009 |
| Activation mechanism of Drosophila cryptochrome through an allosteric switch Y Wang, G Veglia, D Zhong, J Gao Science advances 7 (25), eabg3815, 2021 | 17 | 2021 |
| Density functional investigation of the water exchange reaction on the gibbsite surface Z Qian, H Feng, X Jin, W Yang, Y Wang, S Bi Environmental science & technology 43 (24), 9281-9286, 2009 | 17 | 2009 |
| Theoretical exploration of the water exchange mechanism of the polyoxocation GaO4Al12 (OH) 24 (H2O) 127+ in aqueous solution Z Qian, H Feng, Z Zhang, W Yang, M Wang, Y Wang, S Bi Geochimica et Cosmochimica Acta 73 (6), 1588-1596, 2009 | 17 | 2009 |
Jiali GaoShenzhen Bay Laboratory and University of MinnesotaEmail verificata su jialigao.org
