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P. Kar · SciRah

Researcher profile · Semantic Scholar

P. Kar

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P. Kar — researcher profile on SciRah

h-index: 24
Works: 96
Citations: 1,577

Most-cited papers

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, M. Sk, A. Sonawane, P. Kar +1 more
2020Journal of Biomolecular Structure and Dynamics133 citations Open access
Semantic Scholar
PRIMO: A Transferable Coarse-grained Force Field for Proteins
P. Kar, S. Gopal, Yi-Ming Cheng, A. Predeus +1 more
2013Journal of Chemical Theory and Computation91 citations Open access
Semantic Scholar
Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations
M. Sk, R. Roy, N. A. Jonniya, S. Poddar +1 more
2020Journal of Biomolecular Structure and Dynamics81 citations Open access
Semantic Scholar
Importance of polar solvation and configurational entropy for design of antiretroviral drugs targeting HIV-1 protease.
P. Kar, R. Lipowsky, V. Knecht
2013Journal of Physical Chemistry B59 citations Open access
Semantic Scholar
Origin of decrease in potency of darunavir and two related antiviral inhibitors against HIV-2 compared to HIV-1 protease.
P. Kar, V. Knecht
2012Journal of Physical Chemistry B54 citations
Semantic Scholar
Energetic basis for drug resistance of HIV-1 protease mutants against amprenavir
P. Kar, V. Knecht
2012Journal of Computer-Aided Molecular Design53 citations
Semantic Scholar
Investigating Phosphorylation-Induced Conformational Changes in WNK1 Kinase by Molecular Dynamics Simulations
N. A. Jonniya, M. Sk, P. Kar
2019ACS Omega52 citations Open access
Semantic Scholar
Recent Advances in Transferable Coarse-Grained Modeling of Proteins
P. Kar, M. Feig
2014Advances in Protein Chemistry and Structural Biology49 citations Open access
Semantic Scholar
Identification of Potential Inhibitors against Epstein-Barr Virus Nuclear Antigen 1 (EBNA1): An Insight from Docking and Molecular Dynamic Simulations.
S. Jakhmola, N. A. Jonniya, M. Sk, Annu Rani +2 more
2021ACS Chemical Neuroscience43 citations
Semantic Scholar
Importance of polar solvation for cross-reactivity of antibody and its variants with steroids.
P. Kar, R. Lipowsky, V. Knecht
2011Journal of Physical Chemistry B42 citations
Semantic Scholar
Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer nsp16/nsp10 Bound to the Cofactor SAM
M. Sk, N. A. Jonniya, R. Roy, S. Poddar +1 more
2020Frontiers in Molecular Biosciences38 citations Open access
Semantic Scholar
An in-silico study on selected organosulfur compounds as potential drugs for SARS-CoV-2 infection via binding multiple drug targets
Liya Thurakkal, S. Singh, R. Roy, P. Kar +2 more
2020Chemical Physics Letters38 citations Open access
Semantic Scholar
Exploring the potency of currently used drugs against HIV-1 protease of subtype D variant by using multiscale simulations
M. Sk, R. Roy, P. Kar
2020Journal of Biomolecular Structure and Dynamics37 citations Open access
Semantic Scholar
Hybrid All-Atom/Coarse-Grained Simulations of Proteins by Direct Coupling of CHARMM and PRIMO Force Fields
P. Kar, M. Feig
2017Journal of Chemical Theory and Computation35 citations Open access
Semantic Scholar
Dispersion terms and analysis of size- and charge dependence in an enhanced Poisson-Boltzmann approach.
P. Kar, M. Seel, U. Hansmann, Siegfried Hofinger
2007Journal of Physical Chemistry B34 citations Open access
Semantic Scholar
Investigating Conformational Dynamics of Lewis Y Oligosaccharides and Elucidating Blood Group Dependency of Cholera Using Molecular Dynamics
R. Roy, B. Ghosh, P. Kar
2020ACS Omega33 citations Open access
Semantic Scholar
Transferring the PRIMO Coarse-Grained Force Field to the Membrane Environment: Simulations of Membrane Proteins and Helix–Helix Association
P. Kar, S. Gopal, Yi-Ming Cheng, Afra Panahi +1 more
2014Journal of Chemical Theory and Computation33 citations Open access
Semantic Scholar
Investigating specificity of the anti-hypertensive inhibitor WNK463 against With-No-Lysine kinase family isoforms via multiscale simulations
N. A. Jonniya, P. Kar
2019Journal of Biomolecular Structure and Dynamics30 citations Open access
Semantic Scholar
Mutation-induced loop opening and energetics for binding of tamiflu to influenza N8 neuraminidase.
P. Kar, V. Knecht
2012Journal of Physical Chemistry B29 citations
Semantic Scholar
Investigating the mechanism of recognition and structural dynamics of nucleoprotein-RNA complex from Peste des petits ruminants virus via Gaussian accelerated molecular dynamics simulations
R. Roy, Anurag R. Mishra, S. Poddar, D. Nayak +1 more
2020Journal of Biomolecular Structure and Dynamics28 citations
Semantic Scholar
Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies
R. Roy, M. Sk, N. A. Jonniya, S. Poddar +1 more
2020Journal of Biomolecular Structure and Dynamics27 citations Open access
Semantic Scholar
Unraveling the Molecular Mechanism of Recognition of Selected Next-Generation Antirheumatoid Arthritis Inhibitors by Janus Kinase 1
M. Sk, N. A. Jonniya, R. Roy, P. Kar
2022ACS Omega24 citations Open access
Semantic Scholar
Exploring the energetic basis of binding of currently used drugs against HIV-1 subtype CRF01_AE protease via molecular dynamics simulations
M. Sk, N. A. Jonniya, P. Kar
2020Journal of Biomolecular Structure and Dynamics24 citations Open access
Semantic Scholar
Anti-Hemagglutinin Antibody Derived Lead Peptides for Inhibitors of Influenza Virus Binding
Henry Memczak, Daniel Lauster, P. Kar, S. Di Lella +6 more
2016PLoS ONE24 citations Open access
Semantic Scholar
Energetics of mutation-induced changes in potency of lersivirine against HIV-1 reverse transcriptase.
P. Kar, V. Knecht
2012Journal of Physical Chemistry B24 citations
Semantic Scholar
Microcanonical replica exchange molecular dynamics simulation of proteins.
P. Kar, W. Nadler, U. Hansmann
2009Physical review. E, Statistical, nonlinear, and soft matter physics23 citations
Semantic Scholar
Theoretical mimicry of biomembranes
P. Kar, M. Seel, T. Weidemann, Siegfried Hofinger
2009FEBS Letters22 citations
Semantic Scholar
Systematic study of the boundary composition in Poisson Boltzmann calculations
P. Kar, Yan-Jie Wei, U. Hansmann, Siegfried Hofinger
2007Journal of Computational Chemistry22 citations Open access
Semantic Scholar
The FGF/FGFR signalling mediated anti-cancer drug resistance and therapeutic intervention
Subhasmita Mahapatra, N. A. Jonniya, S. Koirala, K. Ursal +1 more
2023Journal of Biomolecular Structure and Dynamics19 citations
Semantic Scholar
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
Satyam Singh, Revathy Sahadevan, R. Roy, M. Biswas +4 more
2022RSC Advances17 citations Open access
Semantic Scholar
Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations
V. Masand, M. Sk, P. Kar, V. Rastija +1 more
2021Chemometrics and Intelligent Laboratory Systems17 citations Open access
Semantic Scholar
Mining of Ebola virus genome for the construction of multi-epitope vaccine to combat its infection
U. Shankar, N. Jain, S. Mishra, M. Sk +2 more
2021Journal of Biomolecular Structure and Dynamics17 citations
Semantic Scholar
A comparative study of structural and conformational properties of WNK kinase isoforms bound to an inhibitor: insights from molecular dynamic simulations
N. A. Jonniya, M. Sk, P. Kar
2020Journal of Biomolecular Structure and Dynamics17 citations Open access
Semantic Scholar
Characterizing an allosteric inhibitor-induced inactive state in with-no-lysine kinase 1 using Gaussian accelerated molecular dynamics simulations.
N. A. Jonniya, M. Sk, P. Kar
2021Physical Chemistry, Chemical Physics - PCCP15 citations
Semantic Scholar
Emerging Biomedical Applications of the Vesicular Stomatitis Virus Glycoprotein
Sheeba Rehman, S. Bishnoi, R. Roy, Anshu Kumari +5 more
2022ACS Omega14 citations Open access
Semantic Scholar
Effect of Sulfation on the Conformational Dynamics of Dermatan Sulfate Glycosaminoglycan: A Gaussian Accelerated Molecular Dynamics Study.
R. Roy, N. A. Jonniya, P. Kar
2022Journal of Physical Chemistry B13 citations
Semantic Scholar
Elucidating specificity of an allosteric inhibitor WNK476 among With‐No‐Lysine kinase isoforms using molecular dynamic simulations
Nisha Amarnath Jonniya, M. Sk, P. Kar
2021Chemical Biology and Drug Design13 citations
Semantic Scholar
Molecular dynamics simulations reveal phosphorylation-induced conformational dynamics of the fibroblast growth factor receptor 1 kinase
Subhasmita Mahapatra, N. A. Jonniya, S. Koirala, P. Kar
2023Journal of Biomolecular Structure and Dynamics12 citations
Semantic Scholar
Identification of novel efflux pump inhibitors for Neisseria gonorrhoeae via multiple ligand-based pharmacophores, e-pharmacophore, molecular docking, density functional theory, and molecular dynamics approaches
Neha Jain, M. Sk, Amit Mishra, P. Kar +1 more
2022Comput. Biol. Chem.11 citations
Semantic Scholar
A plausible contributor to multiple sclerosis; presentation of antigenic myelin protein epitopes by major histocompatibility complexes
S. Jakhmola, M. Sk, A. Chatterjee, K. Jain +2 more
2022Comput. Biol. Medicine11 citations
Semantic Scholar
Decoding the Host-Parasite Protein Interactions Involved in Cerebral Malaria Through Glares of Molecular Dynamics Simulations.
Omkar Indari, M. Sk, S. Jakhmola, N. A. Jonniya +2 more
2022Journal of Physical Chemistry B10 citations
Semantic Scholar
Unraveling the Molecular Mechanism of Recognition of Human Interferon-Stimulated Gene Product 15 by Coronavirus Papain-Like Proteases: A Multiscale Simulation Study
R. Roy, N. A. Jonniya, S. Poddar, M. Sk +1 more
2021Journal of Chemical Information and Modeling10 citations
Semantic Scholar
The Evolutionarily Conserved C-terminal Domains in the Mammalian Retinoblastoma Tumor Suppressor Family Serve as Dual Regulators of Protein Stability and Transcriptional Potency*
Satyaki Sengupta, Raj Lingnurkar, Timothy S Carey, Monica M. Pomaville +6 more
2015Journal of Biological Chemistry10 citations Open access
Semantic Scholar
Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutation
M. Sk, S. Samanta, S. Poddar, P. Kar
2023Journal of Computational Chemistry9 citations
Semantic Scholar
Role of Doxorubicin on the Loading Efficiency of ICG within Silk Fibroin Nanoparticles.
Saumya Jaiswal, R. Roy, Surjendu Bikash Dutta, S. Bishnoi +4 more
2022ACS Biomaterials Science & Engineering9 citations
Semantic Scholar
Phosphorylation-Induced Conformational Dynamics and Inhibition of Janus Kinase 1 by Suppressors of Cytokine Signaling 1.
M. Sk, N. A. Jonniya, R. Roy, P. Kar
2022Journal of Physical Chemistry B9 citations
Semantic Scholar
Molecular Mechanism of Inhibiting WNK Binding to OSR1 by Targeting the Allosteric Pocket of the OSR1-CCT Domain with Potential Antihypertensive Inhibitors: An In Silico Study.
N. A. Jonniya, Jin-Wei Zhang, P. Kar
2021Journal of Physical Chemistry B9 citations
Semantic Scholar
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, Subhasmita Mahapatra +1 more
2023Journal of Biomolecular Structure and Dynamics8 citations
Semantic Scholar
Plant-derived active compounds as a potential nucleocapsid protein inhibitor of SARS-CoV-2: an in-silico study
D. Kashyap, R. Roy, P. Kar, H. Jha
2022Journal of Biomolecular Structure and Dynamics8 citations
Semantic Scholar
Withania somnifera extract reduces gastric cancerous properties through inhibition of gankyrin in cellular milieu produced by Helicobacter pylori and Epstein Barr virus
D. Kashyap, R. Roy, N. Varshney, Budhadev Baral +5 more
2023Journal of Biomolecular Structure and Dynamics7 citations
Semantic Scholar

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