Prediction of pKa values using the PM6 semiempirical method

Prediction of pKa values using the PM6 semiempirical method

The PM6 semiempirical method and the dispersion and hydrogen bond-corrected PM6-D3H+ method are used together with the SMD and COSMO continuum solvation models to predict pKa values of pyridines, alcohols, phenols, benzoic acids, carboxylic acids, and phenols using isodesmic reactions and compared t...

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Bibliographic Details
Main Authors: Jimmy C. Kromann, Frej Larsen, Hadeel Moustafa, Jan H. Jensen
Format: Article
Language:English
Published: PeerJ Inc. 2016-08-01
Series:PeerJ
Subjects:
Electronic structure
pKa prediction
Semiempirical methods
Drug design
Online Access:https://peerj.com/articles/2335.pdf

Internet

https://peerj.com/articles/2335.pdf

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