Home
This Title All WIREs
WIREs RSS Feed
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 16.778

Computational estimation of pKa values

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

The pKa 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 pKa data to reduce computational demand and yield good accuracy. In this overview, these methods are described and their advantages and limitations are noted. WIREs Comput Mol Sci 2015, 5:290–297. doi: 10.1002/wcms.1218 This article is categorized under: Structure and Mechanism > Molecular Structures Structure and Mechanism > Computational Biochemistry and Biophysics Computer and Information Science > Chemoinformatics
Proton‐based thermodynamic cycle.
[ Normal View | Magnified View ]

Browse by Topic

Structure and Mechanism > Molecular Structures
Computer and Information Science > Chemoinformatics
Structure and Mechanism > Computational Biochemistry and Biophysics

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts