The mechanism of hydrogen uptake in [NiFe] hydrogenase: First-principles molecular dynamics investigation of a model compound

Journal of Biological Inorganic Chemistry

Volumn 17, Issue 1, 2012, Pages 149-164

  Furlan, Sara ^a   Penna, Giovanni La ^b  

^a LCC LABORATOIRE DE CHIMIE DE COORDINATION   (France)

^b ICCOM CNR   (Italy)

Author keywords

Hydrogen uptake Computer simulations First principles molecular dynamics; Hydrogenase

Indexed keywords

COUNTERION; HYDROGEN; NICKEL; NICKEL IRON HYDROGENASE; NITRATE; RUTHENIUM COMPLEX; WATER;

ARTICLE; COMPLEX FORMATION; COMPUTER MODEL; COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; ENZYME ACTIVE SITE; ENZYME MECHANISM; HYDROGEN BOND; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL; MOLECULAR STABILITY; OXIDATION KINETICS; PRIORITY JOURNAL; REACTION ANALYSIS; SOLVENT EFFECT; STRUCTURE ANALYSIS; TRANSPORT KINETICS;

BIOCATALYSIS; CATALYTIC DOMAIN; HYDROGEN; HYDROGENASE; MOLECULAR DYNAMICS SIMULATION; NICKEL; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; RUTHENIUM; WATER;

EID: 84862578488     PISSN: 09498257     EISSN: 14321327     Source Type: Journal    
DOI: 10.1007/s00775-011-0838-z     Document Type: Article

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