Force-field development and molecular dynamics simulations of ferrocene-peptide conjugates as a scaffold for hydrogenase mimics

Chemistry - A European Journal

Volumn 13, Issue 29, 2007, Pages 8139-8152

  De Hatten, Xavier ^a,b   Cournia, Zoe ^c,d   Huc, Ivan ^b   Smith, Jeremy C ^c,e   Metzler Nolte, Nils ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

^b UNIVERSITÉ DE BORDEAUX   (France)

^c UNIVERSITY OF HEIDELBERG   (Germany)

^d YALE UNIVERSITY   (United States)

^e OAK RIDGE NATIONAL LABORATORY   (United States)

Author keywords

Bioinorganic chemistry; Ferrocene bioconjugates; Force field parameterization; Hydrogenase mimics; Molecular dynamics

Indexed keywords

CONSTRUCTION EQUIPMENT; ELECTROSTATIC FORCE; ENZYMES; MOLECULAR DYNAMICS; X RAY CRYSTALLOGRAPHY;

BIOINORGANIC CHEMISTRY; FERROCENE BIOCONJUGATES; FORCE-FIELD PARAMETERIZATION; HYDROGENASE MIMICS;

HYDROGEN;

FERROCENE; FERROUS ION; HYDROGENASE; PEPTIDE;

ARTICLE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; DESULFOVIBRIO GIGAS; ENZYMOLOGY; HYDROGEN BOND; X RAY CRYSTALLOGRAPHY;

COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; DESULFOVIBRIO GIGAS; FERROUS COMPOUNDS; HYDROGEN BONDING; HYDROGENASE; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PEPTIDES;

EID: 35348975517     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200700358     Document Type: Article

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