Kshatresh Dutta Dubey, Ph. D - Publications

Affiliations: 
Institute of Chemistry Hebrew University, Jerusalem, Jerusalem, Israel 
Area:
Computational Biophysics

15 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2017 Li A, Wang B, Ilie A, Dubey KD, Bange G, Korendovych IV, Shaik S, Reetz MT. A redox-mediated Kemp eliminase. Nature Communications. 8: 14876. PMID 28348375 DOI: 10.1038/ncomms14876  0.88
2016 Wang B, Lu J, Dubey KD, Dong G, Lai W, Shaik S. How do Enzymes Utilize Reactive OH radicals? Lessons from Non-Heme HppE and Fenton Systems. Journal of the American Chemical Society. PMID 27309496 DOI: 10.1021/jacs.6b03555  0.72
2016 Ramanan R, Dubey KD, Wang B, Mandal D, Shaik S. Emergence of Function in P450-Proteins: A Combined QM/MM and MD Study of the Reactive Species in the H2O2-Dependent Cytochrome P450SPα and Its Regio- and Enantioselective Hydroxylation of Fatty Acids. Journal of the American Chemical Society. PMID 27059179 DOI: 10.1021/jacs.6b01716  0.88
2015 Dubey KD, Wang B, Shaik S. Molecular Dynamics and QM/MM Calculations predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio and Stereo-selctivity of Fatty Acid Hydroxylation. Journal of the American Chemical Society. PMID 26716578 DOI: 10.1021/jacs.5b08737  0.88
2015 Wang B, Li C, Dubey KD, Shaik S. Quantum mechanical/molecular mechanical calculated reactivity networks reveal how cytochrome P450cam and Its T252A mutant select their oxidation pathways. Journal of the American Chemical Society. 137: 7379-90. PMID 26011529 DOI: 10.1021/jacs.5b02800  0.88
2015 Wang B, Li C, Dubey KD, Shaik S. Quantum Mechanical/Molecular Mechanical Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways Journal of the American Chemical Society. 137: 7379-7390. DOI: 10.1021/jacs.5b02800  0.72
2014 Chaubey AK, Dubey KD, Ojha RP. MD simulation of LNA-modified human telomeric G-quadruplexes: a free energy calculation Medicinal Chemistry Research. DOI: 10.1007/s00044-014-1182-y  0.72
2013 Dubey KD, Chaubey AK, Ojha RP. Stability of trimeric DENV envelope protein at low and neutral pH: An insight from MD study Biochimica Et Biophysica Acta - Proteins and Proteomics. 1834: 53-64. PMID 22940270 DOI: 10.1016/j.bbapap.2012.08.014  0.72
2012 Chaubey AK, Dubey KD, Ojha RP. Stability and free energy calculation of LNA modified quadruplex: A molecular dynamics study Journal of Computer-Aided Molecular Design. 26: 289-299. PMID 22456858 DOI: 10.1007/s10822-012-9548-z  0.72
2012 Dubey KD, Ojha RP. Conformational flexibility, binding energy, role of salt bridge and alanine-mutagenesis for c-Abl kinase complex Journal of Molecular Modeling. 18: 1679-1689. PMID 21811775 DOI: 10.1007/s00894-011-1199-9  0.72
2012 Dubey KD, Chaubey AK, Ojha RP. Role of polarization in ligand docking and binding affinity prediction for inhibitors of dengue virus Medicinal Chemistry Research. 21: 1030-1038. DOI: 10.1007/s00044-011-9617-1  0.72
2011 Dubey KD, Chaubey AK, Ojha RP. Role of pH on dimeric interactions for DENV envelope protein: An insight from molecular dynamics study Biochimica Et Biophysica Acta - Proteins and Proteomics. 1814: 1796-1801. PMID 22005292 DOI: 10.1016/j.bbapap.2011.09.012  0.72
2011 Dubey KD, Ojha RP. Computational techniques in binding affinity prediction of drugs Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications. 333-347. DOI: 10.4018/978-1-60960-860-6.ch015  0.72
2011 Dubey KD, Ojha RP. Conformational flexibility and binding energy profile of c-Abl tyrosine kinase complexed with Imatinib: An insight from MD study Molecular Simulation. 37: 1151-1163. DOI: 10.1080/08927022.2011.586346  0.72
2011 Dubey KD, Ojha RP. Binding free energy calculation with QM/MM hybrid methods for Abl-Kinase inhibitor Journal of Biological Physics. 37: 69-78. DOI: 10.1007/s10867-010-9199-z  0.72
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