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

Leonid Pereyaslavets (), Ganesh Kamath, Oleg Butin, Alexey Illarionov, Michael Olevanov, Igor Kurnikov, Serzhan Sakipov, Igor Leontyev, Ekaterina Voronina, Tyler Gannon, Grzegorz Nawrocki, Mikhail Darkhovskiy, Ilya Ivahnenko, Alexander Kostikov, Jessica Scaranto, Maria G. Kurnikova, Suvo Banik, Henry Chan, Michael G. Sternberg, Subramanian K. R. S. Sankaranarayanan, Brad Crawford, Jeffrey Potoff, Michael Levitt, Roger D. Kornberg and Boris Fain ()
Additional contact information
Leonid Pereyaslavets: InterX Inc
Ganesh Kamath: InterX Inc
Oleg Butin: InterX Inc
Alexey Illarionov: InterX Inc
Michael Olevanov: InterX Inc
Igor Kurnikov: InterX Inc
Serzhan Sakipov: InterX Inc
Igor Leontyev: InterX Inc
Ekaterina Voronina: InterX Inc
Tyler Gannon: InterX Inc
Grzegorz Nawrocki: InterX Inc
Mikhail Darkhovskiy: InterX Inc
Ilya Ivahnenko: InterX Inc
Alexander Kostikov: InterX Inc
Jessica Scaranto: Carnegie Mellon University
Maria G. Kurnikova: Carnegie Mellon University
Suvo Banik: Center for Nanoscale Materials, Argonne National Lab
Henry Chan: Center for Nanoscale Materials, Argonne National Lab
Michael G. Sternberg: Center for Nanoscale Materials, Argonne National Lab
Subramanian K. R. S. Sankaranarayanan: Center for Nanoscale Materials, Argonne National Lab
Brad Crawford: Wayne State University
Jeffrey Potoff: Wayne State University
Michael Levitt: Stanford University School of Medicine
Roger D. Kornberg: Stanford University School of Medicine
Boris Fain: InterX Inc

Nature Communications, 2022, vol. 13, issue 1, 1-7

Abstract: Abstract The main goal of molecular simulation is to accurately predict experimental observables of molecular systems. Another long-standing goal is to devise models for arbitrary neutral organic molecules with little or no reliance on experimental data. While separately these goals have been met to various degrees, for an arbitrary system of molecules they have not been achieved simultaneously. For biophysical ensembles that exist at room temperature and pressure, and where the entropic contributions are on par with interaction strengths, it is the free energies that are both most important and most difficult to predict. We compute the free energies of solvation for a diverse set of neutral organic compounds using a polarizable force field fitted entirely to ab initio calculations. The mean absolute errors (MAE) of hydration, cyclohexane solvation, and corresponding partition coefficients are 0.2 kcal/mol, 0.3 kcal/mol and 0.22 log units, i.e. within chemical accuracy. The model (ARROW FF) is multipolar, polarizable, and its accompanying simulation stack includes nuclear quantum effects (NQE). The simulation tools’ computational efficiency is on a par with current state-of-the-art packages. The construction of a wide-coverage molecular modelling toolset from first principles, together with its excellent predictive ability in the liquid phase is a major advance in biomolecular simulation.

Date: 2022
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Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:13:y:2022:i:1:d:10.1038_s41467-022-28041-0

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DOI: 10.1038/s41467-022-28041-0

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