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Page 1
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: sakipov s. 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.
Protein-Ligand Binding Free-Energy Calculations with ARROW─A Purely First-Principles Parameterized Polarizable Force Field.
Nawrocki G, Leontyev I, Sakipov S, Darkhovskiy M, Kurnikov I, Pereyaslavets L, Kamath G, Voronina E, Butin O, Illarionov A, Olevanov M, Kostikov A, Ivahnenko I, Patel DS, Sankaranarayanan SKRS, Kurnikova MG, Lock C, Crooks GE, Levitt M, Kornberg RD, Fain B. Nawrocki G, et al. Among authors: sakipov s. J Chem Theory Comput. 2022 Dec 13;18(12):7751-7763. doi: 10.1021/acs.jctc.2c00930. Epub 2022 Dec 2. J Chem Theory Comput. 2022. PMID: 36459593 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: sakipov s. Nat Commun. 2022 Jan 20;13(1):414. doi: 10.1038/s41467-022-28041-0. Nat Commun. 2022. PMID: 35058472 Free PMC article.
The Determination of Free Energy of Hydration of Water Ions from First Principles.
Butin O, Pereyaslavets L, Kamath G, Illarionov A, Sakipov S, Kurnikov IV, Voronina E, Ivahnenko I, Leontyev I, Nawrocki G, Darkhovskiy M, Olevanov M, Cherniavskyi YK, Lock C, Greenslade S, Kornberg RD, Levitt M, Fain B. Butin O, et al. Among authors: sakipov s. J Chem Theory Comput. 2024 Jun 25;20(12):5215-5224. doi: 10.1021/acs.jctc.3c01411. Epub 2024 Jun 6. J Chem Theory Comput. 2024. PMID: 38842599
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. Among authors: sakipov sn. 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. Among authors: sakipov s. 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.