| A redox-mediated Kemp eliminase SSMTR Aitao Li, Binju Wang, Adriana Ilie, Kshatresh D. Dubey, Gert Bange ... Nature communications 8 (1), 1, 2017 | 136* | 2017 |
| Cytochrome P450—the wonderful nanomachine revealed through dynamic simulations of the catalytic cycle KD Dubey, S Shaik Accounts of Chemical Research 52 (2), 389-399, 2019 | 132 | 2019 |
| Molecular dynamics and QM/MM calculations predict the substrate-induced gating of cytochrome P450 BM3 and the regio-and stereoselectivity of fatty acid hydroxylation KD Dubey, B Wang, S Shaik Journal of the American Chemical Society 138 (3), 837-845, 2016 | 94 | 2016 |
| Quantum mechanical/molecular mechanical calculated reactivity networks reveal how cytochrome P450cam and Its T252A mutant select their oxidation pathways B Wang, C Li, KD Dubey, S Shaik Journal of the American Chemical Society 137 (23), 7379-7390, 2015 | 71 | 2015 |
| Solvent organization and rate regulation of a menshutkin reaction by oriented external electric fields are revealed by combined MD and QM/MM calculations K Dutta Dubey, T Stuyver, S Kalita, S Shaik Journal of the American Chemical Society 142 (22), 9955-9965, 2020 | 60 | 2020 |
| Emergence of function in P450-proteins: a combined quantum mechanical/molecular mechanical and molecular dynamics study of the reactive species in the H2O2-dependent cytochrome … R Ramanan, KD Dubey, B Wang, D Mandal, S Shaik Journal of the American Chemical Society 138 (21), 6786-6797, 2016 | 58 | 2016 |
| How do enzymes utilize reactive OH radicals? Lessons from nonheme HppE and Fenton systems B Wang, J Lu, KD Dubey, G Dong, W Lai, S Shaik Journal of the American Chemical Society 138 (27), 8489-8496, 2016 | 48 | 2016 |
| Binding free energy calculation with QM/MM hybrid methods for Abl-Kinase inhibitor KD Dubey, RP Ojha Journal of biological physics 37, 69-78, 2011 | 45 | 2011 |
| Recent advances in protein− ligand interactions: Molecular dynamics simulations and binding free energy K Dutta Dubey, R Kumar Tiwari, R Prasad Ojha Current Computer-Aided Drug Design 9 (4), 518-531, 2013 | 44 | 2013 |
| O-/N-/S-Specificity in Glycosyltransferase Catalysis: From Mechanistic Understanding to Engineering D Teze, J Coines, F Fredslund, KD Dubey, GN Bidart, PD Adams, ... ACS Catalysis 11 (3), 1810-1815, 2021 | 42 | 2021 |
| MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450 BM3 alter the active site’s complexity and the chemoselectivity of oxidation without … KD Dubey, B Wang, M Vajpai, S Shaik Chemical Science 8 (8), 5335-5344, 2017 | 35 | 2017 |
| Choreography of the Reductase and P450BM3 Domains Toward Electron Transfer Is Instigated by the Substrate KD Dubey, S Shaik Journal of the American Chemical Society 140 (2), 683-690, 2018 | 34 | 2018 |
| The catalytic cycle of cytochrome P450: a fascinating choreography S Shaik, KD Dubey Trends in Chemistry 3 (12), 1027-1044, 2021 | 32 | 2021 |
| Drug Repurposing to Identify Nilotinib as a Potential SARS-CoV-2 Main Protease Inhibitor: Insights from a Computational and In Vitro Study S Banerjee, S Yadav, S Banerjee, SO Fakayode, J Parvathareddy, ... Journal of chemical information and modeling 61 (11), 5469-5483, 2021 | 29 | 2021 |
| A Paradigm Shift in the Catalytic Cycle of P450: The Preparatory Choreography during O2 Binding and Origins of the Necessity for Two Protonation Pathways S Kalita, S Shaik, HK Kisan, KD Dubey ACS Catalysis 10 (19), 11481-11492, 2020 | 27 | 2020 |
| Role of pH on dimeric interactions for DENV envelope protein: an insight from molecular dynamics study KD Dubey, AK Chaubey, RP Ojha Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics 1814 (12), 1796-1801, 2011 | 27 | 2011 |
| MD simulations and QM/MM calculations reveal the key mechanistic elements which are responsible for the efficient C–H amination reaction performed by a bioengineered P450 enzyme S Kalita, S Shaik, KD Dubey Chemical Science 12 (43), 14507-14518, 2021 | 22 | 2021 |
| Naphthalenediimide-linked bisbenzimidazole derivatives as telomeric G-quadruplex-stabilizing ligands with improved anticancer activity S Sur, V Tiwari, D Sinha, MZ Kamran, KD Dubey, G Suresh Kumar, ... ACS omega 2 (3), 966-980, 2017 | 22 | 2017 |
| Targeting domain-III hinging of dengue envelope (DENV-2) protein by MD simulations, docking and free energy calculations KD Dubey, G Tiwari, RP Ojha Journal of molecular modeling 23 (4), 102, 2017 | 20 | 2017 |
| Deciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis S Savino, AJE Borg, A Dennig, M Pfeiffer, F De Giorgi, H Weber, ... Nature catalysis 2 (12), 1115-1123, 2019 | 18 | 2019 |
Sason ShaikProfessor of Chemistry, Institute of Chemistry, The Hebrew University of JerusalemBestätigte E-Mail-Adresse bei yfaat.ch.huji.ac.il
