Relative pKa values from first-principles molecular dynamics: The case of histidine deprotonation

Journal of Physical Chemistry B

Volumn 110, Issue 12, 2006, Pages 6365-6371

  Ivanov, Ivaylo ^a,d   Chen, Bin ^b   Raugei, Simone ^c   Klein, Michael L ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b LOUISIANA STATE UNIVERSITY   (United States)

^c SISSA   (Italy)

^d UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; ELECTRON TRANSITIONS; FREE ENERGY; HYDROGEN BONDS; PROTEINS;

AUTODISSOCIATION; DEPROTONATION; ELECTRON LOCALIZATION; HISTIDINE;

MOLECULAR DYNAMICS;

HISTIDINE; PROTON;

ARTICLE; CHEMISTRY; HYDROGEN BOND;

HISTIDINE; HYDROGEN BONDING; PROTONS;

EID: 33645820863     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp056750i     Document Type: Article

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