Soumendranath Bhakat
Soumendranath Bhakat
Washington University, St Louis
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Theory and Applications of Covalent Docking in Drug Discovery: Merits and Pitfalls
H Khumalo, S Bhakat, ME Soliman
Molecules 20, 1984-2000, 2015
An integrated molecular dynamics, principal component analysis and residue interaction network approach reveals the impact of M184V mutation on HIV reverse transcriptase …
S Bhakat, AJM Martin, MES Soliman
Molecular BioSystems 10 (8), 2215-2228, 2014
Monoamine oxidase inhibitory activity of 2-aryl-4H-chromen-4-ones
BV Nayak, SC Yabanoglu, S Bhakat, AK Timiri, BN Sinha, G Ucar, ...
Bioorganic Chemistry 58, 72-80, 2015
A perspective on targeting non-structural proteins to combat neglected tropical diseases: Dengue, West Nile and Chikungunya viruses
S Bhakat, W Karubiu, V Jayaprakash, MES Soliman
European journal of medicinal chemistry 87, 677-702, 2014
Investigation of Flap Flexibility of β-Secretase Using Molecular Dynamic Simulations
HM Kumalo, S Bhakat, ME Soliman
Journal of Biomolecular Structure and Dynamics, 2015
Multi-drug Resistance Profile of PR20 HIV-1 Protease is attributed to Distorted Conformational and Drug Binding Landscape: Molecular Dynamics Insights
S Bhakat, S Chetty, AJM Martin, MES Soliman
Journal of Biomolecular Structure and Dynamics, 2015
Flap Dynamics of Plasmepsin Proteases: Proposed Parameters and Molecular Dynamics Insight
W Karubiu, S Bhakat, L McGillewie, MES Soliman
Molecular Biosystems 11, 1061-1066, 2015
Flap dynamics in aspartic proteases: A computational perspective
M Mahanti, S Bhakat, UJ Nilsson, P Söderhjelm
Chemical biology & drug design 88 (2), 159-177, 2016
Chikungunya Virus (CHIKV) Inhibitors from Natural Sources: A Medicinal Chemistry Perspective
S Bhakat, M Soliman
Journal of Natural Medicines, 2015
New paradigm of an old target: an update on structural biology and current progress in drug design towards Plasmepsin II
N Dan, S Bhakat
European Journal of Medicinal Chemistry 95, 324-348, 2015
Heat Shock Protein 90 (Hsp90) as Anti-cancer Target for Drug Discovery: An Ample Computational Perspective
HM Kumalo, S Bhakat, MES Soliman
Chemical Biology & Drug Design, 2015
Resolving the problem of trapped water in binding cavities: prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics
S Bhakat, P Söderhjelm
Journal of Computer-Aided Molecular Design, 2016
Reaching beyond HIV/HCV: Nelfinavir as a potential starting point for broad-spectrum protease inhibitors against dengue and chikungunya virus
S Bhakat, L Delang, S Kaptein, J Neyts, P Leyssen, V Jayaprakash
RSC Advances, 2015
Compensatory role of double mutation N348I/M184V on nevirapine binding landscape: Insight from molecular dynamics simulation
W Karubiu, S Bhakat, MES Soliman
The protein journal 33 (5), 432-446, 2014
Identification of binding mode and prospective structural features of novel Nef protein inhibitors as potential anti-HIV drugs
S Moonsamy, S Bhakat, M Ramesh, MES Soliman
Cell biochemistry and biophysics 75 (1), 49-64, 2017
Single Active Site Mutation Causes Serious Resistance of HIV Reverse Transcriptase to Lamivudine: Insight from Multiple Molecular Dynamics Simulations
S Moonsamy, S Bhakat, R Walker, MES Soliman
Cell Biochemistry and Biophysics, 2015
The controversial reaction mechanism of Stevens rearrangement: A review
S Bhakat
Journal of Chemical and Pharmaceutical Research 3 (1), 115-121, 2011
Insights on the structural perturbations in human MTHFR Ala222Val mutant by protein modeling and molecular dynamics
PA Abhinanda, F Shaikh, S Bhakat, A Radadiya, LVKS Bhaskar, A Shah, ...
Journal of Biomolecular Structure and Dynamics, 2015
Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling
S Bhakat, E Åberg, P Söderhjelm
Journal of computer-aided molecular design 32 (1), 59-73, 2018
Dynamic features of apo and bound HIV-Nef protein reveal the anti-HIV dimerization inhibition mechanism
S Moonsamy, S Bhakat, ME Soliman
Journal of Receptors and Signal Transduction, 2014
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