Nature Communications (Jan 2022)
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,
- Boris Fain
Affiliations
- 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
- Department of Chemistry, Carnegie Mellon University
- Maria G. Kurnikova
- Department of Chemistry, 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
- Department of Chemical Engineering and Materials Science, Wayne State University
- Jeffrey Potoff
- Department of Chemical Engineering and Materials Science, Wayne State University
- Michael Levitt
- Department of Structural Biology, Stanford University School of Medicine
- Roger D. Kornberg
- Department of Structural Biology, Stanford University School of Medicine
- Boris Fain
- InterX Inc
- DOI
- https://doi.org/10.1038/s41467-022-28041-0
- Journal volume & issue
-
Vol. 13,
no. 1
pp. 1 – 7
Abstract
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.
