| Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2 via RNA‐dependent RNA polymerase (RdRp) inhibition: an in-silico analysis S Singh, MF Sk, A Sonawane, P Kar, S Sadhukhan Journal of Biomolecular Structure and Dynamics 39 (16), 6249-6264, 2021 | 186 | 2021 |
| PRIMO: a transferable coarse-grained force field for proteins P Kar, SM Gopal, YM Cheng, A Predeus, M Feig Journal of chemical theory and computation 9 (8), 3769-3788, 2013 | 106 | 2013 |
| Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations MF Sk, R Roy, NA Jonniya, S Poddar, P Kar Journal of Biomolecular Structure and Dynamics 39 (10), 3649-3661, 2021 | 84 | 2021 |
| Origin of decrease in potency of darunavir and two related antiviral inhibitors against HIV-2 compared to HIV-1 protease P Kar, V Knecht The Journal of Physical Chemistry B 116 (8), 2605-2614, 2012 | 60 | 2012 |
| Energetic basis for drug resistance of HIV-1 protease mutants against amprenavir P Kar, V Knecht Journal of computer-aided molecular design 26, 215-232, 2012 | 60 | 2012 |
| Importance of polar solvation and configurational entropy for design of antiretroviral drugs targeting HIV-1 protease P Kar, R Lipowsky, V Knecht The Journal of Physical Chemistry B 117 (19), 5793-5805, 2013 | 57 | 2013 |
| Recent advances in transferable coarse-grained modeling of proteins P Kar, M Feig Advances in protein chemistry and structural biology 96, 143-180, 2014 | 56 | 2014 |
| Investigating phosphorylation-induced conformational changes in WNK1 kinase by molecular dynamics simulations NA Jonniya, MF Sk, P Kar ACS omega 4 (17), 17404-17416, 2019 | 50 | 2019 |
| Exploring the potency of currently used drugs against HIV-1 protease of subtype D variant by using multiscale simulations MF Sk, R Roy, P Kar Journal of Biomolecular Structure and Dynamics 39 (3), 988-1003, 2021 | 46 | 2021 |
| An in-silico study on selected organosulfur compounds as potential drugs for SARS-CoV-2 infection via binding multiple drug targets L Thurakkal, S Singh, R Roy, P Kar, S Sadhukhan, M Porel Chemical physics letters 763, 138193, 2021 | 46 | 2021 |
| Computational investigation of structural dynamics of SARS-CoV-2 methyltransferase-stimulatory factor heterodimer nsp16/nsp10 bound to the cofactor SAM MF Sk, NA Jonniya, R Roy, S Poddar, P Kar Frontiers in Molecular Biosciences 7, 590165, 2020 | 44 | 2020 |
| Importance of polar solvation for cross-reactivity of antibody and its variants with steroids P Kar, R Lipowsky, V Knecht The Journal of Physical Chemistry B 115 (23), 7661-7669, 2011 | 41 | 2011 |
| Identification of potential inhibitors against Epstein–Barr virus nuclear antigen 1 (EBNA1): An insight from docking and molecular dynamic simulations S Jakhmola, NA Jonniya, MF Sk, A Rani, P Kar, HC Jha ACS Chemical Neuroscience 12 (16), 3060-3072, 2021 | 38 | 2021 |
| Hybrid all-atom/coarse-grained simulations of proteins by direct coupling of CHARMM and PRIMO force fields P Kar, M Feig Journal of chemical theory and computation 13 (11), 5753-5765, 2017 | 38 | 2017 |
| Investigating conformational dynamics of Lewis Y oligosaccharides and elucidating blood group dependency of cholera using molecular dynamics R Roy, B Ghosh, P Kar ACS omega 5 (8), 3932-3942, 2020 | 36 | 2020 |
| Mutation-induced loop opening and energetics for binding of tamiflu to influenza N8 neuraminidase P Kar, V Knecht The Journal of Physical Chemistry B 116 (21), 6137-6149, 2012 | 36 | 2012 |
| Transferring the PRIMO coarse-grained force field to the membrane environment: simulations of membrane proteins and helix–helix association P Kar, SM Gopal, YM Cheng, A Panahi, M Feig Journal of Chemical Theory and Computation 10 (8), 3459-3472, 2014 | 35 | 2014 |
| Anti-hemagglutinin antibody derived lead peptides for inhibitors of influenza virus binding H Memczak, D Lauster, P Kar, S Di Lella, R Volkmer, V Knecht, ... PLoS One 11 (7), e0159074, 2016 | 34 | 2016 |
| Dispersion terms and analysis of size-and charge dependence in an enhanced Poisson− Boltzmann approach P Kar, M Seel, UHE Hansmann, S Höfinger The Journal of Physical Chemistry B 111 (30), 8910-8918, 2007 | 33 | 2007 |
| Microcanonical replica exchange molecular dynamics simulation of proteins P Kar, W Nadler, UHE Hansmann Physical Review E—Statistical, Nonlinear, and Soft Matter Physics 80 (5 …, 2009 | 31 | 2009 |
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