| 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 | 81 | 2021 |
| 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 | 44 | 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 | 40 | 2020 |
| 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 | 38 | 2021 |
| 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 | 35 | 2020 |
| Investigating the mechanism of recognition and structural dynamics of nucleoprotein-RNA complex from Peste des petits ruminants virus via Gaussian accelerated … R Roy, A Mishra, S Poddar, D Nayak, P Kar Journal of Biomolecular Structure and Dynamics 40 (5), 2302-2315, 2022 | 27 | 2022 |
| Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics 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 |
| Structure-based design and synthesis of a novel long-chain 4′′-alkyl ether derivative of EGCG as potent EGFR inhibitor: in vitro and in silico studies S Singh, R Sahadevan, R Roy, M Biswas, P Ghosh, P Kar, A Sonawane, ... RSC advances 12 (28), 17821-17836, 2022 | 12 | 2022 |
| 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 |
| 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 |
| Plant-derived active compounds as a potential nucleocapsid protein inhibitor of SARS-CoV-2: an in-silico study D Kashyap, R Roy, P Kar, HC Jha Journal of Biomolecular Structure and Dynamics 41 (10), 4770-4785, 2023 | 7 | 2023 |
| Effect of Sulfation on the Conformational Dynamics of Dermatan Sulfate Glycosaminoglycan: A Gaussian Accelerated Molecular Dynamics Study R Roy, NA Jonniya, P Kar The Journal of Physical Chemistry B 126 (21), 3852-3866, 2022 | 7 | 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, S 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 |
| Comparative structural dynamics of isoforms of helicobacter pylori adhesin BabA bound to Lewis b hexasaccharide via multiple replica molecular dynamics simulations R Roy, NA Jonniya, MF Sk, P Kar Frontiers in Molecular Biosciences 9, 852895, 2022 | 4 | 2022 |
| Phosphorylation-induced conformational dynamics and inhibition of Janus Kinase 1 by suppressors of cytokine signaling 1 MF Sk, NA Jonniya, R Roy, P Kar The Journal of Physical Chemistry B 126 (17), 3224-3239, 2022 | 4 | 2022 |
| Discovery of potential competitive inhibitors against With-No-Lysine kinase 1 for treating hypertension by virtual screening, inverse pharmacophore-based lead optimization, and … NA Jonniya, MF Sk, R Roy, P Kar SAR and QSAR in Environmental Research 33 (2), 63-87, 2022 | 4 | 2022 |
| Emerging biomedical applications of the vesicular stomatitis virus glycoprotein S Rehman, S Bishnoi, R Roy, A Kumari, H Jayakumar, S Gupta, P Kar, ... ACS omega 7 (37), 32840-32848, 2022 | 3 | 2022 |
| Plant derived active compounds of ayurvedic neurological formulation, Saraswatharishta as a potential dual leucine zipper kinase inhibitor: an in-silico study S Koirala, R Roy, S Samanta, S Mahapatra, P Kar Journal of Biomolecular Structure and Dynamics, 1-14, 2023 | 2 | 2023 |
Parimal KarIndian Institute of Technology IndoreVerified email at iiti.ac.in
