Predicting pK a Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths-Reference-Cited by-同舟云学术

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Predicting pK a Values in Aqueous Solution for the Guanidine Functional Group from Gas Phase Ab Initio Bond Lengths

Published:2013-04 Issue:4 Volume:32 Page:363-376
ISSN:1868-1743
Container-title:Molecular Informatics
language:en
Short-container-title:Mol. Inf.

Author:

Griffiths Mark Z.,Alkorta Ibon,Popelier Paul L. A.

Funder

EPSRC

Royal Society of Chemistry

University of Manchester and the Ministerio de Ciencia e Innovación

Comunidad Autónoma de Madrid

Publisher

Wiley

Subject

Organic Chemistry,Computer Science Applications,Drug Discovery,Molecular Medicine,Structural Biology

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/minf.201300008/fullpdf

Reference55 articles.

1. pKa Prediction from an ab initio bond length: part 2—phenols

2. Model for uptake of xenobiotics into plants: Validation with bromacil experiments

3. Absorption and Drug Development

4. Plant uptake and transport models for neutral and ionic chemicals

5. Lipophilicity Profiles: Theory and Measurement

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