pKa Prediction from “Quantum Chemical Topology” Descriptors-Reference-Cited by-同舟云学术

pKa Prediction from “Quantum Chemical Topology” Descriptors

Published:2009-07-24 Issue:8 Volume:49 Page:1914-1924
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Harding A. P.¹,Wedge D. C.¹,Popelier P. L. A.¹

Affiliation:

1. Manchester Interdisciplinary Biocentre (MIB), 131 Princess Street, Manchester M1 7DN, Great Britain, and School of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, Great Britain

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci900172h

Reference80 articles.

1. Estimation of pKa Using Semiempirical Molecular Orbital Methods. Part 1: Application to Phenols and Carboxylic Acids.

2. Ab Initio Calculations of Absolute pKa Values in Aqueous Solution I. Carboxylic Acids

3. Determination of acidity constants

4. Calculations of pKa values of carboxylic acids in aqueous solution using density functional theory

5. Estimation of pKa for Druglike Compounds Using Semiempirical and Information-Based Descriptors

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