"Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis

Journal of the American Chemical Society

Volumn 128, Issue 50, 2006, Pages 16302-16311

  Riccardi, Demian ^a   König, Peter ^a,b   Prat Resina, Xavier ^a   Yu, Haibo ^a   Elstner, Marcus ^b   Frauenheim, Thomas ^b,c   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b UNIVERSITY OF PADERBORN   (Germany)

^c UNIVERSITY OF BREMEN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL MODIFICATION; ELECTROSTATICS; ENZYMES; HINGES; REACTION KINETICS; WATER;

GROTTHUSS MECHANISM; POSITIVE CHARGE; PROTON HOPPING; PROTON TRANSFERS; WATER MOLECULES;

PROTONS;

ENZYME; HYDROXIDE; PROTON; WATER;

ACCURACY; ARTICLE; CALIBRATION; COMPLEX FORMATION; ENERGY TRANSFER; MATHEMATICAL COMPUTING; MOLECULAR MECHANICS; PROTON TRANSPORT; QUANTUM MECHANICS; QUANTUM THEORY; THEORETICAL MODEL; THEORY;

ACETIC ACID; BINDING SITES; CARBONIC ANHYDRASE II; COMPUTER SIMULATION; ELECTROSTATICS; HISTIDINE; IMIDAZOLES; METHYLATION; MODELS, MOLECULAR; MODELS, STATISTICAL; MOLECULAR CONFORMATION; MUTATION; OXYGEN; PROTONS; SOLUTIONS;

EID: 33845595256     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja065451j     Document Type: Article

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