Neural Network Corrections to Intermolecular Interaction Terms of a Molecular Force Field Capture Nuclear Quantum Effects in Calculations of Liquid Thermodynamic Properties.

Autor: Kurnikov IV; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Pereyaslavets L; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Kamath G; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Sakipov SN; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Voronina E; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Butin O; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Illarionov A; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Leontyev I; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Nawrocki G; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Darkhovskiy M; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Olevanov M; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Ivahnenko I; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Chen Y; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Lock CB; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States.; Department of Neurology and Neurological Sciences, Stanford University School of Medicine, Palo Alto, California 94304, United States., Levitt M; Department of Structural Biology, Stanford University School of Medicine, Stanford, California 94305, United States., Kornberg RD; Department of Structural Biology, Stanford University School of Medicine, Stanford, California 94305, United States., Fain B; InterX Inc., (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 Feb 13; Vol. 20 (3), pp. 1347-1357. Date of Electronic Publication: 2024 Jan 19.

Combining Force Fields and Neural Networks for an Accurate Representation of Chemically Diverse Molecular Interactions.

Autor: Illarionov A; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Sakipov S; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Pereyaslavets L; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Kurnikov IV; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Kamath G; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Butin O; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Voronina E; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States.; Lomonosov MSU, Skobeltsyn Institute of Nuclear Physics, Moscow, 119991, Russia., Ivahnenko I; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Leontyev I; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Nawrocki G; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Darkhovskiy M; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Olevanov M; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States.; Lomonosov MSU, Dept. of Physics, Moscow, 119991, Russia., Cherniavskyi YK; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Lock C; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States.; Department of Neurology and Neurological Sciences, Stanford University School of Medicine, Palo Alto, California 94304, United States., Greenslade S; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States., Sankaranarayanan SK; Center for Nanoscale Materials, Argonne National Lab, Argonne, Illinois 604391, United States.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, Illinois 60607, United States., Kurnikova MG; Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania 15213, United States., Potoff J; Department of Chemical Engineering and Materials Science, Wayne State University, Detroit, Michigan 48202, United States., Kornberg RD; Department of Structural Biology, Stanford University School of Medicine, Stanford, California 94304, United States., Levitt M; Department of Structural Biology, Stanford University School of Medicine, Stanford, California 94304, United States., Fain B; InterX Inc. (a Subsidiary of NeoTX Therapeutics Ltd.), 805 Allston Way, Berkeley, California 94710, United States.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2023 Nov 01; Vol. 145 (43), pp. 23620-23629. Date of Electronic Publication: 2023 Oct 19.

Accurate determination of solvation free energies of neutral organic compounds from first principles.

Autor: Pereyaslavets L; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA. leonid.pereyaslavets@interxinc.com., Kamath G; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA., Butin O; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA., Illarionov A; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA., Olevanov M; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA.; Faculty of Physics, Lomonosov Moscow State University, Moscow, 119991, Russia., Kurnikov I; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA., Sakipov S; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA., Leontyev I; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA., Voronina E; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA.; Faculty of Physics, Lomonosov Moscow State University, Moscow, 119991, Russia., Gannon T; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA., Nawrocki G; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA., Darkhovskiy M; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA., Ivahnenko I; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA., Kostikov A; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA., Scaranto J; Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA, 15213, USA., Kurnikova MG; Department of Chemistry, Carnegie Mellon University, Pittsburgh, PA, 15213, USA., Banik S; Center for Nanoscale Materials, Argonne National Lab, Argonne, IL, 60439, USA.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, IL, 60607, USA., Chan H; Center for Nanoscale Materials, Argonne National Lab, Argonne, IL, 60439, USA.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, IL, 60607, USA., Sternberg MG; Center for Nanoscale Materials, Argonne National Lab, Argonne, IL, 60439, USA., Sankaranarayanan SKRS; Center for Nanoscale Materials, Argonne National Lab, Argonne, IL, 60439, USA.; Department of Mechanical and Industrial Engineering, University of Illinois, Chicago, IL, 60607, USA., Crawford B; Department of Chemical Engineering and Materials Science, Wayne State University, Detroit, MI, 48202, USA., Potoff J; Department of Chemical Engineering and Materials Science, Wayne State University, Detroit, MI, 48202, USA., Levitt M; Department of Structural Biology, Stanford University School of Medicine, Stanford, CA, 94304, USA., Kornberg RD; Department of Structural Biology, Stanford University School of Medicine, Stanford, CA, 94304, USA., Fain B; InterX Inc, 805 Allston Way, Berkeley, CA, 94710, USA. boris.fain@interxinc.com.

Publikováno v: Nature communications [Nat Commun] 2022 Jan 20; Vol. 13 (1), pp. 414. Date of Electronic Publication: 2022 Jan 20.