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Computers in Biology and Medicine|June 11, 2023
Exploiting the potential of natural polyphenols as antivirals against monkeypox envelope protein F13 using machine learning and all-atoms MD simulationsMadhusmita Rout, Sarbani Mishra, Suchanda Dey, et al.Computers in Biology and Medicine|November 29, 2025
Dynamic interplay at the gates: All-Atom simulations reveal isoform-specific aquaporin 7 inhibitionAkshay Krishnamurthy Hegde, Leona Alison Dsouza, Mahender Kumar Singh, et al.Journal of Biomolecular Structure & Dynamics|March 30, 2023
Identification of potential inhibitor against CTX-M-3 and CTX-M-15 proteins: an <i>in silico</i> and <i>in vitro</i> studyBipasa Kar, Chanakya Nath Kundu, Mahender Kumar Singh, et al.Journal of Biomolecular Structure & Dynamics|January 30, 2024
<i>In silico</i> screening of phytoconstituents as potential anti-inflammatory agents targeting NF-κB p65: an approach to promote burn wound healingSaswati Pattnaik, Sneha Murmu, Bibhu Prasad Rath, et al.Journal of Cellular Biochemistry|January 3, 2025
Structural Dynamics of Neutral Amino Acid Transporter SLC6A19 in Simple and Complex Lipid BilayersBudheswar Dehury, Sarbani Mishra, Sunita Panda, et al.ACS Omega|December 2, 2024
Enhanced Disease Resistance Mechanism of the CmoAP2/ERF Transcription Factor in Pumpkin through Genetic MutationsMayank Rashmi, Sneha Murmu, Mahender Kumar Singh, et al.Journal of Biomolecular Structure & Dynamics|May 24, 2023
Machine learning and classical MD simulation to identify inhibitors against the P37 envelope protein of monkeypox virusMadhusmita Rout, Suchanda Dey, Sarbani Mishra, et al.Journal of Biomolecular Structure & Dynamics|October 10, 2018
Novel insights into the dynamics behavior of glucagon-like peptide-1 receptor with its small molecule agonistsKhyati Girdhar, Budheswar Dehury, Mahender Kumar Singh, et al.Data in Brief|June 3, 2024
Dataset on double mutation in PGIP of <i>Glycine max</i> improves defense to PG of <i>Sclerotinia sclerotiorum</i>Mayank Rashmi, Sneha Murmu, Dipak T Nagrale, et al.Computers in Biology and Medicine|February 18, 2025
Identification of potent phytochemicals against Magnaporthe oryzae through machine learning aided-virtual screening and molecular dynamics simulation approachSneha Murmu, A Aravinthkumar, Mahender Kumar Singh, et al.Pageof 3