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.
Version of Record
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