Title

Computational estimation of pKa values

ACS Citation

Seybold, P. G.; Shields, G. C. Computational Estimation of pKa Values. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2015, 5 (3), 290-€“297.

Abstract

The pK(a) of a compound is one of its most important properties as it defines the specific molecular forms that will prevail under different pH conditions. Accordingly, accurate means for computational estimation of this property are of particular interest. Two main techniques for this purpose have emerged: (1) a first principles approach that relies on basic physical concepts and requires high computational resources, but is independent of experimental input and (2) a linear free energy or quantitative structure-activity relationship (QSAR) approach that combines molecular structural and energetic descriptors with available experimental pK(a) data to reduce computational demand and yield good accuracy. In this overview, these methods are described and their advantages and limitations are noted.

Source Name

Wiley Interdisciplinary Reviews: Computational Molecular Science

Publication Date

2015

Volume

5

Issue

3

Page(s)

290-297

Document Type

Citation

Citation Type

Article