Computational study of redox active centres of blue copper proteins: A computational DFT study

Molecular Physics

Volumn 106, Issue 24, 2008, Pages 2733-2748

  Pavelka, Matěj ^a   Burda, Jaroslav V ^a  

^a CHARLES UNIVERSITY   (Czech Republic)

Author keywords

Blue copper proteins; Copper complexes; DFT calculations; Plastocyanin

Indexed keywords

ACTIVE SITE; BLUE COPPER PROTEINS; COMPUTATIONAL STUDIES; CONSTRAINED STRUCTURE; COORDINATION NUMBER; COPPER COMPLEXES; CU COMPLEXES; DFT CALCULATIONS; DFT STUDY; ELECTRON PARAMAGNETIC RESONANCE; EXPERIMENTAL DATA; FULL OPTIMIZATION; IMPLICIT SOLVENT MODEL; NATURAL POPULATION ANALYSIS; OPTIMUM GEOMETRY; OXIDATION STATE; OXIDIZED STATE; PARTIAL CHARGES; PLASTOCYANIN; PROTEIN DATA BANK; REDOX POTENTIALS; REDOX PROPERTY; REDOX SITES; REDOX-ACTIVE; RELAXATION ENERGIES; SPIN DENSITY DISTRIBUTIONS; WATER ENVIRONMENTS;

AMINO ACIDS; CONSTRAINED OPTIMIZATION; COPPER; COPPER COMPOUNDS; ELECTRON RESONANCE; ELECTRON SPIN RESONANCE SPECTROSCOPY; IONIZATION OF LIQUIDS; IONIZATION POTENTIAL; LIGANDS; PARAMAGNETIC RESONANCE; PARAMAGNETISM; PROBABILITY DENSITY FUNCTION; PROTEINS; REDOX REACTIONS; SULFUR COMPOUNDS;

DENSITY FUNCTIONAL THEORY;

EID: 70149091133     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802672684     Document Type: Article

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