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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.
Theoretical estimations of solvation free energy by continuum solvation models are generally not accurate. Here the authors report a polarizable force field fitted entirely to first-principles calculations for the estimation of free energy of solvation of arbitrary molecules.
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1 InterX Inc, Berkeley, USA
2 InterX Inc, Berkeley, USA; Lomonosov Moscow State University, Faculty of Physics, Moscow, Russia (GRID:grid.14476.30) (ISNI:0000 0001 2342 9668)
3 InterX Inc, Berkeley, USA (GRID:grid.14476.30)
4 InterX Inc, Berkeley, USA (GRID:grid.14476.30); Lomonosov Moscow State University, Faculty of Physics, Moscow, Russia (GRID:grid.14476.30) (ISNI:0000 0001 2342 9668)
5 Carnegie Mellon University, Department of Chemistry, Pittsburgh, USA (GRID:grid.147455.6) (ISNI:0000 0001 2097 0344)
6 Center for Nanoscale Materials, Argonne National Lab, Argonne, USA (GRID:grid.187073.a) (ISNI:0000 0001 1939 4845); University of Illinois, Department of Mechanical and Industrial Engineering, Chicago, USA (GRID:grid.185648.6) (ISNI:0000 0001 2175 0319)
7 Center for Nanoscale Materials, Argonne National Lab, Argonne, USA (GRID:grid.187073.a) (ISNI:0000 0001 1939 4845)
8 Wayne State University, Department of Chemical Engineering and Materials Science, Detroit, USA (GRID:grid.254444.7) (ISNI:0000 0001 1456 7807)
9 Stanford University School of Medicine, Department of Structural Biology, Stanford, USA (GRID:grid.168010.e) (ISNI:0000000419368956)
10 InterX Inc, Berkeley, USA (GRID:grid.168010.e)