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Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties.
Kurnikov IV, Pereyaslavets L, Kamath G, Sakipov SN, Voronina E, Butin O, Illarionov A, Leontyev I, Nawrocki G, Darkhovskiy M, Olevanov M, Ivahnenko I, Chen Y, Lock CB, Levitt M, Kornberg RD, Fain B. Kurnikov IV, et al. J Chem Theory Comput. 2024 Feb 13;20(3):1347-1357. doi: 10.1021/acs.jctc.3c00921. Epub 2024 Jan 19. J Chem Theory Comput. 2024. PMID: 38240485 Free PMC article.
Combining Force Fields and Neural Networks for an Accurate Representation of Bonded Interactions.
Kamath G, Illarionov A, Sakipov S, Pereyaslavets L, Kurnikov IV, Butin O, Voronina E, Ivahnenko I, Leontyev I, Nawrocki G, Darkhovskiy M, Olevanov M, Cherniavskyi YK, Lock C, Greenslade S, Chen Y, Kornberg RD, Levitt M, Fain B. Kamath G, et al. J Phys Chem A. 2024 Feb 1;128(4):807-812. doi: 10.1021/acs.jpca.3c07598. Epub 2024 Jan 17. J Phys Chem A. 2024. PMID: 38232765 Free PMC article.
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials.
Eastman P, Galvelis R, Peláez RP, Abreu CRA, Farr SE, Gallicchio E, Gorenko A, Henry MM, Hu F, Huang J, Krämer A, Michel J, Mitchell JA, Pande VS, Rodrigues JP, Rodriguez-Guerra J, Simmonett AC, Singh S, Swails J, Turner P, Wang Y, Zhang I, Chodera JD, De Fabritiis G, Markland TE. Eastman P, et al. J Phys Chem B. 2024 Jan 11;128(1):109-116. doi: 10.1021/acs.jpcb.3c06662. Epub 2023 Dec 28. J Phys Chem B. 2024. PMID: 38154096 Free PMC article.
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. 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.
AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor.
Ren F, Ding X, Zheng M, Korzinkin M, Cai X, Zhu W, Mantsyzov A, Aliper A, Aladinskiy V, Cao Z, Kong S, Long X, Man Liu BH, Liu Y, Naumov V, Shneyderman A, Ozerov IV, Wang J, Pun FW, Polykovskiy DA, Sun C, Levitt M, Aspuru-Guzik A, Zhavoronkov A. Ren F, et al. Chem Sci. 2023 Jan 10;14(6):1443-1452. doi: 10.1039/d2sc05709c. eCollection 2023 Feb 8. Chem Sci. 2023. PMID: 36794205 Free PMC article.
53 results