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

摘要

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.View full textDownload full textKeywordspK a , directed interactions, nonelectrostatic effects, continuum cluster, explicit solventRelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/00268976.2012.687465