| 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, 2020 | 145 | 2020 |
| 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, 2020 | 81 | 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 | 47 | 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, 2020 | 44 | 2020 |
| 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 | 40 | 2020 |
| 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 | 29 | 2021 |
| Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamic simulation studies R Roy, MF Sk, NA Jonniya, S Poddar, P Kar Journal of Biomolecular Structure and Dynamics 40 (14), 6556-6568, 2022 | 20 | 2022 |
| Characterizing an allosteric inhibitor-induced inactive state in with-no-lysine kinase 1 using Gaussian accelerated molecular dynamics simulations NA Jonniya, MF Sk, P Kar Physical Chemistry Chemical Physics 23 (12), 7343-7358, 2021 | 19 | 2021 |
| A comparative study of structural and conformational properties of WNK kinase isoforms bound to an inhibitor: insights from molecular dynamic simulations NA Jonniya, MF Sk, P Kar Journal of Biomolecular Structure and Dynamics 40 (3), 1400-1415, 2020 | 16 | 2020 |
| Exploring the energetic basis of binding of currently used drugs against HIV-1 subtype CRF01_AE protease via molecular dynamics simulations MF Sk, NA Jonniya, P Kar Journal of Biomolecular Structure and Dynamics 39 (16), 5892-5909, 2020 | 15 | 2020 |
| Identification of Food Compounds as Inhibitors of SARS-CoV-2 Main Protease Using Molecular Docking and Molecular Dynamics Simulations VH Masand, MF Sk, P Kar, V Rastija, MEA Zaki Chemometrics and Intelligent Laboratory Systems 217, 104394, 2021 | 13 | 2021 |
| Mining of Ebola virus genome for the construction of multi-epitope vaccine to combat its infection U Shankar, N Jain, SK Mishra, MF Sk, P Kar, A Kumar Journal of Biomolecular Structure and Dynamics 40 (11), 4815-4831, 2022 | 12 | 2022 |
| Elucidating specificity of an allosteric inhibitor WNK476 among WNK isoforms using molecular dynamic simulations NA Jonniya, MF Sk, P Kar Chemical Biology & Drug Design 98 (3), 405-420, 2021 | 12* | 2021 |
| Unraveling the Molecular Mechanism of Recognition of Selected Next-Generation Antirheumatoid Arthritis Inhibitors by Janus Kinase 1 MF Sk, NA Jonniya, R Roy, P Kar ACS Omega 7 (7), 6195–6209, 2022 | 11 | 2022 |
| Decoding the Host–Parasite Protein Interactions Involved in Cerebral Malaria Through Glares of Molecular Dynamics Simulations O Indari, MF Sk, S Jakhmola, NA Jonniya, HC Jha, P Kar The Journal of Physical Chemistry B 126 (2), 387-402, 2022 | 10 | 2022 |
| Unraveling the molecular mechanism of recognition of human interferon-stimulated gene product 15 by coronavirus papain-like proteases: A multiscale simulation study R Roy, NA Jonniya, S Poddar, MF Sk, P Kar Journal of Chemical Information and Modeling 61 (12), 6038-6052, 2021 | 10 | 2021 |
| Conformational preferences of triantennary and tetraantennary hybrid N-glycans in aqueous solution: Insights from 20 μs long atomistic molecular dynamic simulations R Roy, S Poddar, MF Sk, P Kar Journal of Biomolecular Structure and Dynamics 41 (8), 3305-3320, 2023 | 8 | 2023 |
| A plausible contributor to multiple sclerosis; presentation of antigenic myelin protein epitopes by major histocompatibility complexes S Jakhmola, MF Sk, A Chatterjee, K Jain, P Kar, HC Jha Computers in Biology and Medicine 148, 105856, 2022 | 8 | 2022 |
| Investigating potency of TMC-126 against wild-type and mutant variants of HIV-1 protease: a molecular dynamics and free energy study MF Sk, SR Haridev, R Roy, P Kar SAR and QSAR in Environmental Research 32 (11), 941-962, 2021 | 6 | 2021 |
| Computational studies indicated the effectiveness of human metabolites against SARS-CoV-2 main protease R Roy, MF Sk, O Tanwar, P Kar Molecular Diversity 27 (4), 1587-1602, 2023 | 4 | 2023 |
Parimal KarIndian Institute of Technology IndoreVerified email at iiti.ac.in
