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Browsing by Author Sk, Md Fulbabu

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Issue DateTitleAuthor(s)
2021Characterizing an allosteric inhibitor-induced inactive state in with-no-lysine kinase 1 using Gaussian accelerated molecular dynamics simulationsJonniya, Nisha Amarnath; Sk, Md Fulbabu; Kar, Parimal
2022Comparative Structural Dynamics of Isoforms of Helicobacter pylori Adhesin BabA Bound to Lewis b Hexasaccharide via Multiple Replica Molecular Dynamics SimulationsRoy, Rajarshi; Jonniya, Nisha Amarnath; Sk, Md Fulbabu; Kar, Parimal
2020A comparative study of structural and conformational properties of WNK kinase isoforms bound to an inhibitor: insights from molecular dynamic simulationsJonniya, Nisha Amarnath; Sk, Md Fulbabu; Kar, Parimal
2020Computational Investigation of Structural Dynamics of SARS-CoV-2 Methyltransferase-Stimulatory Factor Heterodimer nsp16/nsp10 Bound to the Cofactor SAMSk, Md Fulbabu; Jonniya, Nisha Amarnath; Roy, Rajarshi; Poddar, Sayan; Kar, Parimal
2022Conformational preferences of triantennary and tetraantennary hybrid N-glycans in aqueous solution: Insights from 20 μs long atomistic molecular dynamic simulationsRoy, Rajarshi; Poddar, Sayan; Sk, Md Fulbabu; Kar, Parimal
2024Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odysseySk, Md Fulbabu; Samanta, Sunanda; Poddar, Sayan; Kar, Parimal
2022Decoding the Host–Parasite Protein Interactions Involved in Cerebral Malaria Through Glares of Molecular Dynamics SimulationsIndari, Omkar; Sk, Md Fulbabu; Jakhmola, Shweta; Jonniya, Nisha Amarnath; Jha, Hem Chandra; Kar, Parimal
2022Discovery of potential competitive inhibitors against With-No-Lysine kinase 1 for treating hypertension by virtual screening, inverse pharmacophore-based lead optimization, and molecular dynamics simulationsJonniya, Nisha Amarnath; Sk, Md Fulbabu; Roy, Rajarshi; Kar, Parimal
2024Dynamic Interplay of Loop Motions Governs the Molecular Level Regulatory Dynamics in Spleen Tyrosine Kinase: Insights from Molecular Dynamics SimulationsSamanta, Sunanda; Sk, Md Fulbabu; Koirala, Suman; Kar, Parimal
2021Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculationsSk, Md Fulbabu; Roy, Rajarshi; Jonniya, Nisha Amarnath; Poddar, Sayan; Kar, Parimal
2021Elucidating specificity of an allosteric inhibitor WNK476 among With-No-Lysine kinase isoforms using molecular dynamic simulationsAmarnath Jonniya, Nisha; Sk, Md Fulbabu; Kar, Parimal
2023Exploring molecular interactions of potential inhibitors against the spleen tyrosine kinase implicated in autoimmune disorders via virtual screening and molecular dynamics simulationsSamanta, Sunanda; Sk, Md Fulbabu; Koirala, Suman; Kar, Parimal
2020Exploring the energetic basis of binding of currently used drugs against HIV-1 subtype CRF01_AE protease via molecular dynamics simulationsSk, Md Fulbabu; Jonniya, Nisha Amarnath; Kar, Parimal
2021Exploring the potency of currently used drugs against HIV-1 protease of subtype D variant by using multiscale simulationsSk, Md Fulbabu; Roy, Rajarshi; Kar, Parimal
2022Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulationsSk, Md Fulbabu; Kar, Parimal
2021Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studiesRoy, Rajarshi; Sk, Md Fulbabu; Jonniya, Nisha Amarnath; Poddar, Sayan; Kar, Parimal
2021Finding potential inhibitors against RNA-dependent RNA polymerase (RdRp) of bovine ephemeral fever virus (BEFV): an in-silico studyPyasi, Shruti; Jonniya, Nisha Amarnath; Sk, Md Fulbabu; Nayak, Debasis; Kar, Parimal
2021Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulationsSk, Md Fulbabu; Kar, Parimal
2022Identification of novel efflux pump inhibitors for Neisseria gonorrhoeae via multiple ligand-based pharmacophores, e-pharmacophore, molecular docking, density functional theory, and molecular dynamics approachesJain, Neha; Sk, Md Fulbabu; Kar, Parimal; Kumar, Amit
2021Identification of Potential Inhibitors against Epstein-Barr Virus Nuclear Antigen 1 (EBNA1): An Insight from Docking and Molecular Dynamic SimulationsJakhmola, Shweta; Jonniya, Nisha Amarnath; Sk, Md Fulbabu; Rani, Annu; Kar, Parimal; Jha, Hem Chandra
Showing results 1 to 20 of 28  next >