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SAR and QSAR in Environmental Research Volume 32, 2021 - Issue 11
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Research Article

Investigating potency of TMC-126 against wild-type and mutant variants of HIV-1 protease: a molecular dynamics and free energy study

M.F. Ska Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Indore, IndiaORCID Iconhttps://orcid.org/0000-0003-4341-8370View further author information
ORCID Icon,
S. Haridevb Department of Physics, Indian Institute of Technology Indore, Indore, IndiaView further author information
,
R. Roya Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Indore, IndiaORCID Iconhttps://orcid.org/0000-0002-5788-9424View further author information
ORCID Icon &
P. Kara Department of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, Indore, IndiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0001-8451-9739View further author information
ORCID Icon
Pages 941-962 | Received 03 Sep 2021, Accepted 25 Oct 2021, Published online: 17 Nov 2021

Citations (6)

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Read on this site (4)

S. Samanta, M.F. Sk, S. Koirala & P. Kar. (2023) Exploring molecular interactions of potential inhibitors against the spleen tyrosine kinase implicated in autoimmune disorders via virtual screening and molecular dynamics simulations. SAR and QSAR in Environmental Research 34:11, pages 869-897.
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Dharmendra Kashyap, Rajarshi Roy, Parimal Kar & Hem Chandra Jha. (2023) Plant-derived active compounds as a potential nucleocapsid protein inhibitor of SARS-CoV-2: an in-silico study. Journal of Biomolecular Structure and Dynamics 41:10, pages 4770-4785.
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M.F. Sk & P. Kar. (2022) Finding inhibitors and deciphering inhibitor-induced conformational plasticity in the Janus kinase via multiscale simulations. SAR and QSAR in Environmental Research 33:11, pages 833-859.
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Sayan Poddar, Rajarshi Roy & Parimal Kar. Elucidating the conformational dynamics of histo-blood group antigens and their interactions with the rotavirus spike protein through computational lens. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Articles from other publishers (2)

Rajarshi Roy, Md Fulbabu Sk, Omprakash Tanwar & Parimal Kar. (2022) Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease. Molecular Diversity 27:4, pages 1587-1602.
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Md Fulbabu Sk, Nisha Amarnath Jonniya, Rajarshi Roy & Parimal Kar. (2022) Phosphorylation-Induced Conformational Dynamics and Inhibition of Janus Kinase 1 by Suppressors of Cytokine Signaling 1. The Journal of Physical Chemistry B 126:17, pages 3224-3239.
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