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dc.contributor.author
Kashefolgheta, Sadra
dc.contributor.author
Oliveira, Marina P.
dc.contributor.author
Rieder, Salomé R.
dc.contributor.author
Horta, Bruno A.C.
dc.contributor.author
Acree, William E.
dc.contributor.author
Hünenberger, Philippe H.
dc.date.accessioned
2020-12-21T11:48:54Z
dc.date.available
2020-12-21T10:41:11Z
dc.date.available
2020-12-21T11:48:54Z
dc.date.issued
2020-12-08
dc.identifier.issn
1549-9618
dc.identifier.issn
1549-9626
dc.identifier.other
10.1021/acs.jctc.0c00688
en_US
dc.identifier.uri
http://hdl.handle.net/20.500.11850/457711
dc.identifier.doi
10.3929/ethz-b-000457711
dc.description.abstract
Experimental solvation free energies are nowadays commonly included as target properties in the validation and sometimes even in the calibration of condensed-phase force fields. However, this is often done in a nonsystematic fashion, by considering available solvation free energies involving an arbitrary collection of solutes in a limited set of solvents (e.g., water, octanol, chloroform, cyclohexane, or hexane). Here, this approach is made more systematic by introducing the concept of cross-solvation free energies ΔsGA:B⊖ for a set of N molecules that are all in the liquid state under ambient conditions, namely the matrix of N2 entries for ΔsGA:B⊖ considering each of the N molecules either as a solute (A) or as a solvent (B). Relying on available experimental literature followed by careful data curation, a complete ΔsGA:B⊖ matrix of 625 entries is constructed for 25 molecules with one to seven carbon atoms representative for alkanes, chloroalkanes, ethers, ketones, esters, alcohols, amines, and amides. This matrix is then used to compare the relative accuracies of four popular condensed-phase force fields: GROMOS-2016H66, OPLS-AA, AMBER-GAFF, and CHARMM-CGenFF. In broad terms, and in spite of very different force-field functional-form choices and parametrization strategies, the four force fields are found to perform similarly well. Relative to the experimental values, the root-mean-square errors range between 2.9 and 4.0 kJ·mol–1 (lowest value of 2.9 for GROMOS and OPLS), and the average errors range between −0.8 and +1.0 kJ·mol–1 (lowest magnitude of 0.2 for AMBER and CHARMM). These differences are statistically significant but not very pronounced, especially considering the influence of outliers, some of which possibly caused by inaccurate experimental data.
en_US
dc.format
application/pdf
en_US
dc.language.iso
en
en_US
dc.publisher
American Chemical Society
en_US
dc.rights.uri
http://rightsstatements.org/page/InC-NC/1.0/
dc.title
Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies
en_US
dc.type
Journal Article
dc.rights.license
In Copyright - Non-Commercial Use Permitted
dc.date.published
2020-11-04
ethz.journal.title
Journal of Chemical Theory and Computation
ethz.journal.volume
16
en_US
ethz.journal.issue
12
en_US
ethz.journal.abbreviated
J Chem Theory Comput
ethz.pages.start
7556
en_US
ethz.pages.end
7580
en_US
ethz.version.deposit
publishedVersion
en_US
ethz.identifier.wos
ethz.identifier.scopus
ethz.publication.place
Washington, DC
en_US
ethz.publication.status
published
en_US
ethz.leitzahl
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::09458 - Riniker, Sereina Z. / Riniker, Sereina Z.::08820 - Hünenberger, Philippe (Tit.-Prof.)
en_US
ethz.leitzahl.certified
ETH Zürich::00002 - ETH Zürich::00012 - Lehre und Forschung::00007 - Departemente::02020 - Dep. Chemie und Angewandte Biowiss. / Dep. of Chemistry and Applied Biosc.::02543 - Inst. f. Molekulare Physikalische Wiss. / Institute of Molecular Physical Science::09458 - Riniker, Sereina Z. / Riniker, Sereina Z.::08820 - Hünenberger, Philippe (Tit.-Prof.)
en_US
ethz.date.deposited
2020-12-21T10:41:19Z
ethz.source
FORM
ethz.eth
yes
en_US
ethz.availability
Open access
en_US
ethz.rosetta.installDate
2020-12-21T11:49:04Z
ethz.rosetta.lastUpdated
2024-02-02T12:43:34Z
ethz.rosetta.versionExported
true
ethz.COinS
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