1. IDR@IIT Indore

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Results 1-10 of 63 (Search time: 0.001 seconds).
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Issue DateTitleAuthor(s)
2021Investigating potency of TMC-126 against wild-type and mutant variants of HIV-1 protease: a molecular dynamics and free energy studySk, Md Fulbabu; Roy, Rajarshi; Kar, Parimal
2024Identification of inhibitors for neurodegenerative diseases targeting dual leucine zipper kinase through virtual screening and molecular dynamics simulationsKoirala, Suman; Samanta, Sampak; Kar, Parimal
2023Withania somnifera extract reduces gastric cancerous properties through inhibition of gankyrin in cellular milieu produced by Helicobacter pylori and Epstein Barr virusKashyap, Dharmendra; Roy, Rajarshi; Varshney, Nidhi; Baral, Budhadev; Bagde, Pranit Hemant; Kandpal, Meenakshi; Kar, Parimal; Jha, Hem Chandra
2024The conformational dynamics of Hepatitis C Virus E2 glycoprotein with the increasing number of N-glycosylation unraveled by molecular dynamics simulationsPoddar, Sayan; Roy, Rajarshi; 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
2023Microsecond dynamics of H10N7 influenza neuraminidase reveals the plasticity of loop regions and drug resistance due to the R292K mutationSk, Md Fulbabu; Samanta, Sunanda; Poddar, Sayan; Kar, Parimal
2025Identification and characterization of binding thermodynamics and kinetics of inhibitors targeting FGFR1 via molecular modelling and ligand Gaussian accelerated molecular dynamics simulationsMahapatra, Subhasmita; 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
2022Effect of Sulfation on the Conformational Dynamics of Dermatan Sulfate Glycosaminoglycan: A Gaussian Accelerated Molecular Dynamics StudyRoy, Rajarshi; Jonniya, Nisha Amarnath; 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

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