SAMPL7 physical property prediction from EC-RISM theory

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dc.contributor.authorTielker, Nicolas
dc.contributor.authorGüssregen, Stefan
dc.contributor.authorKast, Stefan M.
dc.date.accessioned2022-06-07T13:39:44Z
dc.date.available2022-06-07T13:39:44Z
dc.date.issued2021-07-19
dc.description.abstractInspired by the successful application of the embedded cluster reference interaction site model (EC-RISM), a combination of quantum–mechanical calculations with three-dimensional RISM theory to predict Gibbs energies of species in solution within the SAMPL6.1 (acidity constants, pKa) and SAMPL6.2 (octanol–water partition coefficients, log P) the methodology was applied to the recent SAMPL7 physical property challenge on aqueous pKa and octanol–water log P values. Not part of the challenge but provided by the organizers, we also computed distribution coefficients log D7.4 from predicted pKa and log P data. While macroscopic pKa predictions compared very favorably with experimental data (root mean square error, RMSE 0.72 pK units), the performance of the log P model (RMSE 1.84) fell behind expectations from the SAMPL6.2 challenge, leading to reasonable log D7.4 predictions (RMSE 1.69) from combining the independent calculations. In the post-submission phase, conformations generated by different methodology yielded results that did not significantly improve the original predictions. While overall satisfactory compared to previous log D challenges, the predicted data suggest that further effort is needed for optimizing the robustness of the partition coefficient model within EC-RISM calculations and for shaping the agreement between experimental conditions and the corresponding model description.en
dc.identifier.urihttp://hdl.handle.net/2003/40939
dc.identifier.urihttp://dx.doi.org/10.17877/DE290R-22789
dc.language.isoende
dc.relation.ispartofseriesJournal of computer aided molecular design.;Band 35, Heft 8, Seiten 933-941
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectSAMPLen
dc.subjectDistribution coefficienten
dc.subjectSolvation modelen
dc.subjectQuantum chemistryen
dc.subjectIntegral equation theoryen
dc.subjectEC-RISMen
dc.subject.ddc540
dc.titleSAMPL7 physical property prediction from EC-RISM theoryen
dc.typeTextde
dc.type.publicationtypearticlede
dcterms.accessRightsopen access
eldorado.secondarypublicationtruede
eldorado.secondarypublication.primarycitationJournal of computer aided molecular design. Bd 35. 2021, H. 8, S. 933-941en
eldorado.secondarypublication.primaryidentifierhttps://doi.org/10.1007/s10822-021-00410-9de

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