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Structure-based screening and validation of bioactive compounds as Zika virus methyltransferase (MTase) inhibitors through first-principle density functional theory, classical molecular simulation and QM/MM affinity estimation.
Bharadwaj S, Rao AK, Dwivedi VD, Mishra SK, Yadava U. Bharadwaj S, et al. Among authors: yadava u. J Biomol Struct Dyn. 2021 Apr;39(7):2338-2351. doi: 10.1080/07391102.2020.1747545. Epub 2020 Apr 7. J Biomol Struct Dyn. 2021. PMID: 32216596
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