Propagation of uncertainty in physicochemical data to force field predictions

Basit Öğe Kaydı
dc.authoridvan der Spoel, David/0000-0002-7659-8526
dc.authoridYildirim, Ahmet/0000-0003-1495-0288
dc.contributor.authorYildirim, Ahmet
dc.contributor.authorGhahremanpour, Mohammad Mehdi
dc.contributor.authorvan der Spoel, David
dc.date.accessioned2024-12-24T19:28:30Z
dc.date.available2024-12-24T19:28:30Z
dc.date.issued2020
dc.departmentSiirt Üniversitesi
dc.description.abstractThe solvation free energy (SFE) is a key property in the thermodynamics of chemical processes. It can be evaluated using molecular simulations with good statistical accuracy. However, force field predictions exhibit systematic errors due to uncertainties in the parametrization. Here we evaluate how the uncertainty in physicochemical data underlying force fields propagates to SFE predictions. We find that the data contribution to the uncertainty in SFE is up to 25 times larger than the statistical uncertainty. The total uncertainty in the SFE in water is higher than in cyclohexane.
dc.identifier.doi10.1103/PhysRevResearch.2.033277
dc.identifier.issn2643-1564
dc.identifier.issue3
dc.identifier.scopus2-s2.0-85105799327
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1103/PhysRevResearch.2.033277
dc.identifier.urihttps://hdl.handle.net/20.500.12604/7096
dc.identifier.volume2
dc.identifier.wosWOS:000604157200005
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherAmer Physical Soc
dc.relation.ispartofPhysical Review Research
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241222
dc.titlePropagation of uncertainty in physicochemical data to force field predictions
dc.typeArticle

Dosyalar

Koleksiyon

WOS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu