Simulating electrostatic energies in proteins: Perspectives and some recent studies of pK as, redox, and other crucial functional properties

Proteins: Structure, Function and Bioinformatics

Volumn 79, Issue 12, 2011, Pages 3469-3484

  Warshel, Arieh ^a   Dryga, Anatoly ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

Electrostatics; Enzyme catalysis; Ion channels; Ligand binding; Overcharging; PDLD; PK a; Protein dielectric constants; Redox

Indexed keywords

AQUAPORIN; CYTOCHROME C OXIDASE; ION CHANNEL; POTASSIUM CHANNEL KV1.2; PROTON;

ARTICLE; ATOM; CATALYSIS; DIELECTRIC CONSTANT; ELECTRIC POTENTIAL; ENZYME MECHANISM; HYDROPHOBICITY; ION TRANSPORT; LIGAND BINDING; MACROMOLECULE; MOLECULAR MECHANICS; NONHUMAN; OXIDATION REDUCTION POTENTIAL; PH; PHOSPHORYLATION; PHOTOSYNTHESIS; PHYSICS; PKA; PRIORITY JOURNAL; PROTEIN ANALYSIS; PROTEIN BINDING; PROTEIN FOLDING; PROTEIN FUNCTION; PROTEIN INTERACTION; PROTEIN STABILITY; PROTEIN STRUCTURE; PROTON TRANSPORT; QUANTUM MECHANICS; STATIC ELECTRICITY; THERMOSTABILITY;

COMPUTER SIMULATION; ION CHANNELS; MODELS, MOLECULAR; OXIDATION-REDUCTION; PROTEIN BINDING; PROTEINS; STATIC ELECTRICITY; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 81055156035     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.23125     Document Type: Article

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