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Defined-sector explicit solvent in the continuum model approach for computational prediction of pKa


Abramson, Rebecca; Baldridge, Kim K (2012). Defined-sector explicit solvent in the continuum model approach for computational prediction of pKa. Molecular Physics, 110(19-20):2401-2412.

Abstract

Accurate prediction of the acidity dissociation constant (K a) is a challenge for the theory of proton-transfer reactions, making first-principles prediction of pK a within 0.5 pK units of experimental values a benchmark of broad interest. In the present contribution, the defined-sector explicit solvent in continuum cluster model, which considers the structure-to-chemical affinity relationship of the carboxyl functional group, is presented. The model demonstrates predictable solvent networks based on established ‘preferred’ conformations found in a training set. Predictability within 1 kcal mol–1 accuracy is shown for a full set of carboxylic acid systems with varying functionality.

Abstract

Accurate prediction of the acidity dissociation constant (K a) is a challenge for the theory of proton-transfer reactions, making first-principles prediction of pK a within 0.5 pK units of experimental values a benchmark of broad interest. In the present contribution, the defined-sector explicit solvent in continuum cluster model, which considers the structure-to-chemical affinity relationship of the carboxyl functional group, is presented. The model demonstrates predictable solvent networks based on established ‘preferred’ conformations found in a training set. Predictability within 1 kcal mol–1 accuracy is shown for a full set of carboxylic acid systems with varying functionality.

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4 citations in Web of Science®
5 citations in Scopus®
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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:18 June 2012
Deposited On:24 Jan 2013 15:47
Last Modified:05 Apr 2016 16:20
Publisher:Taylor & Francis
ISSN:0026-8976
Publisher DOI:https://doi.org/10.1080/00268976.2012.687465
Related URLs:http://www.tandfonline.com/toc/tmph20/110/19-20

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