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Md Fulbabu Sk
Md Fulbabu Sk
其他姓名Mohammad Fulbabu Shaikh
在 illinois.edu 的电子邮件经过验证 - 首页
标题
引用次数
引用次数
年份
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
1532020
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
832020
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
482019
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
442020
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
412020
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
312021
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
212022
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
212021
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
172020
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
152020
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
142021
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
132022
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
13*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
122022
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
112021
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
102022
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
82023
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
82022
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
62021
Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulations
MF Sk, P Kar
SAR and QSAR in Environmental Research 33 (11), 833-859, 2022
52022
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