| 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 | 71 | 2013 |
| 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 | 47 | 2012 |
| Energetic basis for drug resistance of HIV-1 protease mutants against amprenavir P Kar, V Knecht Journal of computer-aided molecular design 26 (2), 215-232, 2012 | 44 | 2012 |
| Recent advances in transferable coarse-grained modeling of proteins P Kar, M Feig Advances in protein chemistry and structural biology 96, 143-180, 2014 | 30 | 2014 |
| 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 | 30 | 2013 |
| Microcanonical replica exchange molecular dynamics simulation of proteins P Kar, W Nadler, UHE Hansmann Physical Review E 80 (5), 056703, 2009 | 28 | 2009 |
| 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 | 27 | 2011 |
| 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, 1-13, 2020 | 24 | 2020 |
| 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 | 24 | 2017 |
| 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 | 24 | 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 | 21 | 2014 |
| 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, 1-16, 2020 | 18 | 2020 |
| Theoretical mimicry of biomembranes P Kar, M Seel, T Weidemann, S Höfinger FEBS letters 583 (12), 1909-1915, 2009 | 18 | 2009 |
| Energetics of mutation-induced changes in potency of lersivirine against HIV-1 reverse transcriptase P Kar, V Knecht The Journal of Physical Chemistry B 116 (22), 6269-6278, 2012 | 17 | 2012 |
| 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 | 16 | 2007 |
| 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, 1-16, 2020 | 15 | 2020 |
| 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 | 14 | 2019 |
| 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 | 14 | 2016 |
| Systematic study of the boundary composition in Poisson Boltzmann calculations P Kar, Y Wei, UHE Hansmann, S Höfinger Journal of computational chemistry 28 (16), 2538-2544, 2007 | 14 | 2007 |
| Investigating specificity of the anti-hypertensive inhibitor WNK463 against With-No-Lysine kinase family isoforms via multiscale simulations NA Jonniya, P Kar Journal of Biomolecular Structure and Dynamics, 2019 | 13 | 2019 |
Md Fulbabu SkIndian Institute of Technology IndoreVerified email at iiti.ac.in
