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Probing the Molecular Basis of Aminoacyl-Adenylate Affinity With Mycobacterium tuberculosis Leucyl-tRNA Synthetase Employing Molecular Dynamics, Umbrella Sampling Simulations and Site-Directed Mutagenesis.
Volynets GP, Gudzera OI, Usenko MO, Gorbatiuk OB, Bdzhola VG, Kotey IM, Balanda AO, Prykhod'ko AO, Lukashov SS, Chuk OA, Skydanovych OI, Yaremchuk GD, Yarmoluk SM, Tukalo MA. Volynets GP, et al. Among authors: chuk oa. J Mol Recognit. 2024 Oct 31:e3110. doi: 10.1002/jmr.3110. Online ahead of print. J Mol Recognit. 2024. PMID: 39478352
The freedom space - a new set of commercially available molecules for hit discovery.
Protopopov MV, Tararina VV, Bonachera F, Dzyuba IM, Kapeliukha A, Hlotov S, Chuk O, Marcou G, Klimchuk O, Horvath D, Yeghyan E, Savych O, Tarkhanova OO, Varnek A, Moroz YS. Protopopov MV, et al. Among authors: chuk o. Mol Inform. 2024 Aug 22:e202400114. doi: 10.1002/minf.202400114. Online ahead of print. Mol Inform. 2024. PMID: 39171757