Prediction of reorganization free energies for biological electron transfer: A comparative study of Ru-modified cytochromes and a 4-helix bundle protein

Journal of the American Chemical Society

Volumn 132, Issue 47, 2010, Pages 17032-17040

  Tipmanee, Varomyalin ^a,b   Oberhofer, Harald ^a   Park, Mina ^c   Kim, Kwang S ^c   Blumberger, Jochen ^b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

^c Pohang University of Science and Technology (POSTECH)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTES; COFACTORS; COLLECTIVE EFFECTS; COMPARATIVE STUDIES; CYTOCHROME C; DENSITY-FUNCTIONAL CALCULATIONS; ELECTRON TRANSFER; ELECTRON TRANSPORT; ELECTRON-ACCEPTING; ELECTRONIC COUPLING; HELIX BUNDLE; HISTIDINE RESIDUES; MOLECULAR DYNAMICS SIMULATIONS; NUCLEAR RESPONSE; POLARIZABLE FORCE FIELD; PROTEIN FOLDS; QUANTITATIVE PREDICTION; REDOX PROTEINS; REDOX-ACTIVE; SINGLE-POINT MUTATION; SOLVENT ACCESSIBILITY; SOLVENT EXPOSURE;

AMINO ACIDS; ELECTRON TRANSITIONS; MOLECULAR DYNAMICS; PORPHYRINS; PROTEIN FOLDING; REACTION KINETICS; REDOX REACTIONS; SOLVENTS;

FREE ENERGY;

CYTOCHROME; CYTOCHROME C; HEME; HISTIDINE; REDOX EFFECTOR FACTOR 1;

ARTICLE; COMPARATIVE STUDY; ELECTRON TRANSPORT; HUMAN; HYDROPHILICITY; MOLECULAR DYNAMICS; PREDICTION; PROTEIN ANALYSIS; PROTEIN FOLDING; PROTEIN MODIFICATION; PROTEIN STRUCTURE; SURFACE PROPERTY;

ANIMALS; CYTOCHROMES B5; CYTOCHROMES C; ELECTRON TRANSPORT; MOLECULAR DYNAMICS SIMULATION; PROTEIN STRUCTURE, SECONDARY; RUTHENIUM; THERMODYNAMICS;

EID: 78649517323     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja107876p     Document Type: Article

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