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Journal of Computational Chemistry
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June 30, 2025
Unlocking the Conformational Secrets of DYRK1A Kinase With Computational Microscope: Exploring Phosphorylation-Driven Structural Dynamics
Kapil Dattatray Ursal, Md Fulbabu Sk, Subhasmita Mahapatra, et al.
Journal of Biomolecular Structure & Dynamics
|
September 29, 2023
Plant derived active compounds of ayurvedic neurological formulation, Saraswatharishta as a potential dual leucine zipper kinase inhibitor: an <i>in-silico</i> study
Suman Koirala, Rajarshi Roy, Sunanda Samanta, et al.
Journal of Biomolecular Structure & Dynamics
|
October 22, 2020
Investigating the mechanism of recognition and structural dynamics of nucleoprotein-RNA complex from <i>Peste des petits ruminants virus</i> via Gaussian accelerated molecular dynamics simulations
Rajarshi Roy, Anurag Mishra, Sayan Poddar, et al.
Journal of Biomolecular Structure & Dynamics
|
July 29, 2020
Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2 <i>via</i> RNA-dependent RNA polymerase (RdRp) inhibition: an <i>in-silico</i> analysis
Satyam Singh, Md Fulbabu Sk, Avinash Sonawane, et al.
Computational Biology and Chemistry
|
April 24, 2022
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, Md Fulbabu Sk, Amit Mishra, et al.
Journal of Chemical Theory and Computation
|
August 20, 2014
Transferring the PRIMO Coarse-Grained Force Field to the Membrane Environment: Simulations of Membrane Proteins and Helix-Helix Association
Parimal Kar, Srinivasa Murthy Gopal, Yi-Ming Cheng, et al.
Journal of Chemical Information and Modeling
|
November 16, 2021
Unraveling the Molecular Mechanism of Recognition of Human Interferon-Stimulated Gene Product 15 by Coronavirus Papain-Like Proteases: A Multiscale Simulation Study
Rajarshi Roy, Nisha Amarnath Jonniya, Sayan Poddar, et al.
Journal of Biomolecular Structure & Dynamics
|
March 8, 2021
Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies
Rajarshi Roy, Md Fulbabu Sk, Nisha Amarnath Jonniya, et al.
Journal of Biomolecular Structure & Dynamics
|
July 9, 2021
Finding potential inhibitors against RNA-dependent RNA polymerase (RdRp) of bovine ephemeral fever virus (BEFV): an <i>in</i>-<i>silico</i> study
Shruti Pyasi, Nisha Amarnath Jonniya, Md Fulbabu Sk, et al.
Frontiers in Molecular Biosciences
|
December 17, 2020
Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer nsp16/nsp10 Bound to the Cofactor SAM
Md Fulbabu Sk, Nisha Amarnath Jonniya, Rajarshi Roy, et al.
Page
of 8
Search research articles
Search
Showing results (41-50 of 77) with videos related to
Sort By:
Page
of 8
Journal of Computational Chemistry
|
June 30, 2025
Unlocking the Conformational Secrets of DYRK1A Kinase With Computational Microscope: Exploring Phosphorylation-Driven Structural Dynamics
Kapil Dattatray Ursal, Md Fulbabu Sk, Subhasmita Mahapatra, et al.
Journal of Biomolecular Structure & Dynamics
|
September 29, 2023
Plant derived active compounds of ayurvedic neurological formulation, Saraswatharishta as a potential dual leucine zipper kinase inhibitor: an <i>in-silico</i> study
Suman Koirala, Rajarshi Roy, Sunanda Samanta, et al.
Journal of Biomolecular Structure & Dynamics
|
October 22, 2020
Investigating the mechanism of recognition and structural dynamics of nucleoprotein-RNA complex from <i>Peste des petits ruminants virus</i> via Gaussian accelerated molecular dynamics simulations
Rajarshi Roy, Anurag Mishra, Sayan Poddar, et al.
Journal of Biomolecular Structure & Dynamics
|
July 29, 2020
Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2 <i>via</i> RNA-dependent RNA polymerase (RdRp) inhibition: an <i>in-silico</i> analysis
Satyam Singh, Md Fulbabu Sk, Avinash Sonawane, et al.
Computational Biology and Chemistry
|
April 24, 2022
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, Md Fulbabu Sk, Amit Mishra, et al.
Journal of Chemical Theory and Computation
|
August 20, 2014
Transferring the PRIMO Coarse-Grained Force Field to the Membrane Environment: Simulations of Membrane Proteins and Helix-Helix Association
Parimal Kar, Srinivasa Murthy Gopal, Yi-Ming Cheng, et al.
Journal of Chemical Information and Modeling
|
November 16, 2021
Unraveling the Molecular Mechanism of Recognition of Human Interferon-Stimulated Gene Product 15 by Coronavirus Papain-Like Proteases: A Multiscale Simulation Study
Rajarshi Roy, Nisha Amarnath Jonniya, Sayan Poddar, et al.
Journal of Biomolecular Structure & Dynamics
|
March 8, 2021
Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies
Rajarshi Roy, Md Fulbabu Sk, Nisha Amarnath Jonniya, et al.
Journal of Biomolecular Structure & Dynamics
|
July 9, 2021
Finding potential inhibitors against RNA-dependent RNA polymerase (RdRp) of bovine ephemeral fever virus (BEFV): an <i>in</i>-<i>silico</i> study
Shruti Pyasi, Nisha Amarnath Jonniya, Md Fulbabu Sk, et al.
Frontiers in Molecular Biosciences
|
December 17, 2020
Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer nsp16/nsp10 Bound to the Cofactor SAM
Md Fulbabu Sk, Nisha Amarnath Jonniya, Rajarshi Roy, et al.
Page
of 8