Relative pKa Values from First-Principles Molecular Dynamics: The Case of Histidine Deprotonation-Reference-Cited by-同舟云学术

Relative pKa Values from First-Principles Molecular Dynamics: The Case of Histidine Deprotonation

Published:2006-03-01 Issue:12 Volume:110 Page:6365-6371
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Ivanov Ivaylo¹,Chen Bin¹,Raugei Simone¹,Klein Michael L.¹

Affiliation:

1. Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania, 231 South 34th Street, Philadelphia, Pennsylvania 19104-6323, Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803-1804, and International School for Advanced Studies and INFM Democritos Center, via Beirut 2-4, 34014 Trieste, Italy

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp056750i

Reference38 articles.

1. Estimating pKa Values for Pentaoxyphosphoranes

2. Electroassisted Transport Phenomenon of Strong and Weak Electrolytes across Ion-Exchange Membranes: Chronopotentiometric Study on Deactivation of Anion Exchange Membranes by Higher Homologous Monocarboxylates

3. Transport phenomena and asymmetry effects in membranes with asymmetric fixed charge distributions

4. pH and pK Determinations by High-Resolution Solid-State 13C NMR: Acid−Base and Tautomeric Equilibria of Lyophilized l-Histidine

5. The dissociation mechanism of H2O in water studied by first-principles molecular dynamics

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