Estimating successive pKa values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers-Reference-Cited by-同舟云学术

Estimating successive pKa values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers

Published:2015 Issue:9 Volume:17 Page:6383-6388
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Tummanapelli Anil Kumar¹²³⁴,Vasudevan Sukumaran¹²³⁴

Affiliation:

1. Department of Inorganic and Physical Chemistry

2. Indian Institute of Science

3. Bangalore 560012

4. India

Abstract

pKa values of polyprotic acids estimated from ab initio molecular dynamics computation of the change in free energy upon dissociation.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP06000H

Reference36 articles.

1. Theoretical Calculations of Acid Dissociation Constants: A Review Article

2. Progress in the prediction of pKavalues in proteins

3. A universal approach for continuum solvent pK a calculations: are we there yet?

4. Absolute pKa Determinations for Substituted Phenols

5. Absolute pKa calculations with continuum dielectric methods

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