Density-functional geometry optimization of the 150 000-atom photosystem-I trimer

Journal of Chemical Physics

Volumn 124, Issue 2, 2006, Pages

  Canfield, Peter ^a   Dahlbom, Mats G ^a   Hush, Noel S ^a,b   Reimers, Jeffrey R ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

^b UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY-FUNCTIONAL THEORY (DFT); ONIOM PROCEDURE; PHOTOSYSTEM-I TRIMER; X-RAY DATA REFINEMENT;

CHLOROPHYLL; MOLECULAR STRUCTURE; MUTAGENESIS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; PROTEINS; STEREOCHEMISTRY; X RAY ANALYSIS;

ORGANIC POLYMERS;

ION; OXYGEN; TYROSINE;

ARTICLE; BINDING SITE; CHEMISTRY; DIMERIZATION; HYDROGEN BOND; METHODOLOGY; MUTATION; PHOTOSYSTEM I; PHYSICAL CHEMISTRY; PROTEIN CONFORMATION; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; STEREOISOMERISM; THEORETICAL MODEL; X RAY CRYSTALLOGRAPHY;

BINDING SITES; CHEMISTRY, PHYSICAL; CRYSTALLOGRAPHY, X-RAY; DIMERIZATION; HYDROGEN BONDING; IONS; MODELS, THEORETICAL; MUTATION; OXYGEN; PHOTOSYSTEM I PROTEIN COMPLEX; PROTEIN CONFORMATION; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; STEREOISOMERISM; TYROSINE;

EID: 33748341319     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2148956     Document Type: Article

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46. See EPAPS Document No. E-JCPSA6-123-312548 for the optimized coordinates (both hydrogen only and all atom) in both the Protein Data Bank (pdb) and HYPERCHEM (hin) ASCII formats, as well as the full version of Fig.. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.hmtl).