QM/MM molecular dynamics studies of metal binding proteins

Biomolecules

Volumn 4, Issue 3, 2014, Pages 616-645

  Vidossich, Pietro ^a,b   Magistrato, Alessandra ^c  

^a UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

^b German Research School for Simulation Sciences   (Germany)

^c DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

Alpha synuclein; Beta lactamases; Car Parrinello molecular dynamics; Enzymatic catalysis; Peroxidases; QM MM simulations; Ribozymes; Transition metals

Indexed keywords

BETA LACTAMASE; CARBAPENEM DERIVATIVE; CEPHALOSPORIN DERIVATIVE; COPPER; HORSERADISH PEROXIDASE; IRON; METAL COMPLEX; PENICILLIN DERIVATIVE; PEPTIDES AND PROTEINS; PEROXIDASE; RIBOZYME; SYNUCLEIN; ZINC; ENZYME; METAL; PROTEIN;

CATALYSIS; DENSITY FUNCTIONAL THEORY; DRUG METABOLISM; ENZYME ACTIVITY; HUMAN; HYDROGEN BOND; METAL BINDING; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE IMAGING; PARKINSON DISEASE; REVIEW; X RAY CRYSTALLOGRAPHY; CHEMISTRY; METABOLISM; QUANTUM THEORY;

ENZYMES; METALS; MOLECULAR DYNAMICS SIMULATION; PROTEINS; QUANTUM THEORY;

EID: 84923782759     PISSN: None     EISSN: 2218273X     Source Type: Journal    
DOI: 10.3390/biom4030616     Document Type: Review

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