| Steered molecular dynamics-a promising tool for drug design M Suan Li, B Khanh Mai Current Bioinformatics 7 (4), 342-351, 2012 | 92 | 2012 |
| Top leads for swine influenza A/H1N1 virus revealed by steered molecular dynamics approach BK Mai, MH Viet, MS Li Journal of chemical information and modeling 50 (12), 2236-2247, 2010 | 82 | 2010 |
| Determination of spin inversion probability, H-tunneling correction, and regioselectivity in the two-state reactivity of nonheme iron (IV)-oxo complexes YH Kwon, BK Mai, YM Lee, SN Dhuri, D Mandal, KB Cho, Y Kim, S Shaik, ... The Journal of Physical Chemistry Letters 6 (8), 1472-1476, 2015 | 72 | 2015 |
| Neuraminidase inhibitor R-125489–a promising drug for treating influenza virus: steered molecular dynamics approach BK Mai, MS Li Biochemical and biophysical research communications 410 (3), 688-691, 2011 | 70 | 2011 |
| Study of Tamiflu sensitivity to variants of A/H5N1 virus using different force fields TT Nguyen, BK Mai, MS Li Journal of chemical information and modeling 51 (9), 2266-2276, 2011 | 44 | 2011 |
| Mechanisms of Rh-catalyzed oxyfluorination and oxytrifluoromethylation of diazocarbonyl compounds with hypervalent fluoroiodine BK Mai, KJ Szabo, F Himo ACS Catalysis 8 (5), 4483-4492, 2018 | 39 | 2018 |
| Generation of axially chiral fluoroallenes through a copper-catalyzed enantioselective β-fluoride elimination TJ O’Connor, BK Mai, J Nafie, P Liu, FD Toste Journal of the American Chemical Society 143 (34), 13759-13768, 2021 | 38 | 2021 |
| Is it Fe (III)-oxyl radical that abstracts hydrogen in the C–H activation of TauD? A theoretical study based on the DFT potential energy surfaces BK Mai, Y Kim Inorganic Chemistry 55 (8), 3844-3852, 2016 | 38 | 2016 |
| Mechanical unfolding of acylphosphatase studied by single-molecule force spectroscopy and MD simulations G Arad-Haase, SG Chuartzman, S Dagan, R Nevo, M Kouza, BK Mai, ... Biophysical Journal 99 (1), 238-247, 2010 | 37 | 2010 |
| Tropylium-Promoted Hydroboration Reactions: Mechanistic Insights Via Experimental and Computational Studies NNH Ton, BK Mai, TV Nguyen The Journal of Organic Chemistry 86 (13), 9117-9133, 2021 | 36 | 2021 |
| Inversion of Enantioselectivity in Allene Gas versus Allyl Acetate Reductive Aldehyde Allylation Guided by Metal-Centered Stereogenicity: An Experimental and Computational Study SW Kim, CC Meyer, BK Mai, P Liu, MJ Krische ACS catalysis 9 (10), 9158-9163, 2019 | 36 | 2019 |
| Highly selective palladium-catalyzed hydroborylative carbocyclization of bisallenes to seven-membered rings C Zhu, B Yang, BK Mai, S Palazzotto, Y Qiu, A Gudmundsson, A Ricke, ... Journal of the American Chemical Society 140 (43), 14324-14333, 2018 | 35 | 2018 |
| How Does CO2 React with Styrene Oxide in Co-MOF-74 and Mg-MOF-74? Catalytic Mechanisms Proposed by QM/MM Calculations K Xu, AMP Moeljadi, BK Mai, H Hirao The Journal of Physical Chemistry C 122 (1), 503-514, 2018 | 31 | 2018 |
| Proton transfer dependence on hydrogen-bonding of solvent to the water wire: A theoretical study BK Mai, K Park, MPT Duong, Y Kim The Journal of Physical Chemistry B 117 (1), 307-315, 2013 | 28 | 2013 |
| Confronting the challenging asymmetric carbonyl 1, 2-addition using vinyl heteroarene pronucleophiles: ligand-controlled regiodivergent processes through a dearomatized allyl … Y Dong, AW Schuppe, BK Mai, P Liu, SL Buchwald Journal of the American Chemical Society 144 (13), 5985-5995, 2022 | 26 | 2022 |
| Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters TNH Pham, TH Nguyen, NM Tam, T Y. Vu, NT Pham, NT Huy, BK Mai, ... Journal of Computational Chemistry 43 (3), 160-169, 2022 | 25 | 2022 |
| Mechanisms of Rh-Catalyzed Oxyaminofluorination and Oxyaminotrifluoromethylthiolation of Diazocarbonyl Compounds with Electrophilic Reagents BK Mai, KJ Szabo, F Himo Organic letters 20 (21), 6646-6649, 2018 | 25 | 2018 |
| Estimation of the Binding Free Energy of AC1NX476 to HIV‐1 Protease Wild Type and Mutations Using Free Energy Perturbation Method ST Ngo, BK Mai, DM Hiep, MS Li Chemical biology & drug design 86 (4), 546-558, 2015 | 25 | 2015 |
| Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 M pro ST Ngo, TH Nguyen, NT Tung, BK Mai RSC advances 12 (6), 3729-3737, 2022 | 24 | 2022 |
| Efficient formation of 2, 3-dihydrofurans via iron-catalyzed cycloisomerization of α-allenols A Guđmundsson, KPJ Gustafson, BK Mai, B Yang, F Himo, JE Backvall ACS Catalysis 8 (1), 12-16, 2018 | 23 | 2018 |
Peng LiuUniversity of PittsburghVerified email at pitt.edu
