Proton storage site in bacteriorhodopsin: New insights from quantum mechanics/molecular mechanics simulations of microscopic p K a and infrared spectra

Journal of the American Chemical Society

Volumn 133, Issue 38, 2011, Pages 14981-14997

  Goyal, Puja ^a   Ghosh, Nilanjan ^a   Phatak, Prasad ^b   Clemens, Maike ^b   Gaus, Michael ^c   Elstner, Marcus ^b,c   Cui, Qiang ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

^b TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

^c KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BACTERIORHODOPSIN (BR); BIO-MOLECULAR; CYTOCHROME C OXIDASE; EXPERIMENTAL DATA; EXPERIMENTAL STUDIES; FUNCTIONAL REQUIREMENT; HYDRONIUMS; INFRARED SPECTRUM; NUCLEAR QUANTUM EFFECTS; POTENTIAL OF MEAN FORCE; PROTON PUMP; PROTON-PUMPING; REGION SIZE; SPECTROSCOPIC DATA; STORAGE SITES; WATER CLUSTER; X-RAY STRUCTURE;

AMINO ACIDS; COMPUTER SIMULATION; DISSOCIATION; ELECTROSTATICS; MOLECULAR MODELING; PROTEINS; PUMPS; QUANTUM ELECTRONICS; SPECTROSCOPY;

PROTONS;

BACTERIORHODOPSIN; GLUTAMINE; HYDRONIUM ION; PROTON;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; FORCE; INFRARED SPECTROSCOPY; MICROSCOPY; MOLECULAR MECHANICS; MOLECULAR MODEL; PKA; PROTEIN STRUCTURE; QUANTUM MECHANICS; SIMULATION; STATIC ELECTRICITY; X RAY CRYSTALLOGRAPHY;

BACTERIORHODOPSINS; CRYSTALLOGRAPHY, X-RAY; HYDROGEN-ION CONCENTRATION; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; PROTONS; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED;

EID: 80053054462     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja201568s     Document Type: Article

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