title: Defined-Sector Explicit Solvent in Continuum Cluster Model for Computational Prediction of pKa: Consideration of Secondary Functionality and Higher Degree of Solvation.
abstract: Benchmark accuracy for prediction of first and second dissociation constants (pKa1 and pKa2 values) is realized with the recently developed Defined-Sector Explicit Solvent in Continuum Cluster Model. The model provides a systematic basis for inclusion of explicit solvation, essential for accurate prediction of dissociation constants using computational continuum model approaches. The DSES-CC model is demonstrated by considering the structure-to-chemical affinity relationship of the carboxyl functional group and is shown to provide predictability with mean absolute error of 0.5 pK units across a wide array of carboxylic acid functionality.
authors.affiliation: University of Zürich , OCI, Winterthurerstrasse 190, Zürich CH-8057, Switzerland.
authors.forename: Rebecca A
authors.initials: RA
authors.lastname: Abramson
authors.affiliation: University of Zürich , OCI, Winterthurerstrasse 190, Zürich CH-8057, Switzerland.
authors.forename: Kim K
authors.initials: KK
authors.lastname: Baldridge