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Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions.
Illarionov A, Sakipov S, Pereyaslavets L, Kurnikov IV, Kamath G, Butin O, Voronina E, Ivahnenko I, Leontyev I, Nawrocki G, Darkhovskiy M, Olevanov M, Cherniavskyi YK, Lock C, Greenslade S, Sankaranarayanan SK, Kurnikova MG, Potoff J, Kornberg RD, Levitt M, Fain B. Illarionov A, et al. Among authors: potoff j. J Am Chem Soc. 2023 Nov 1;145(43):23620-23629. doi: 10.1021/jacs.3c07628. Epub 2023 Oct 19. J Am Chem Soc. 2023. PMID: 37856313 Free PMC article.
Accurate determination of solvation free energies of neutral organic compounds from first principles.
Pereyaslavets L, Kamath G, Butin O, Illarionov A, Olevanov M, Kurnikov I, Sakipov S, Leontyev I, Voronina E, Gannon T, Nawrocki G, Darkhovskiy M, Ivahnenko I, Kostikov A, Scaranto J, Kurnikova MG, Banik S, Chan H, Sternberg MG, Sankaranarayanan SKRS, Crawford B, Potoff J, Levitt M, Kornberg RD, Fain B. Pereyaslavets L, et al. Among authors: potoff j. Nat Commun. 2022 Jan 20;13(1):414. doi: 10.1038/s41467-022-28041-0. Nat Commun. 2022. PMID: 35058472 Free PMC article.
24 results