CPMD simulation of a bimolecular chemical reaction: Nucleophilic attack of a disulfide bond under mechanical stress

Chemistry - A European Journal

Volumn 18, Issue 51, 2012, Pages 16332-16338

  Hofbauer, Florian ^a   Frank, Irmgard ^a  

^a LEIBNIZ UNIVERSITY HANNOVER   (Germany)

Author keywords

Car Parrinello molecular dynamics; density functional calculations; mechanically induced chemistry; nucleophilic substitution; reaction mechanisms

Indexed keywords

AFM; CAR-PARRINELLO MOLECULAR DYNAMICS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; DISULFIDE BONDS; MECHANICAL STRAIN; MECHANICAL STRESS; NUCLEOPHILIC ATTACK; NUCLEOPHILIC SUBSTITUTIONS; REACTION MECHANISM; RELEVANT REACTIONS; SIDE REACTIONS; SINGLE-MOLECULE;

ATOMIC FORCE MICROSCOPY; CHEMICAL COMPOUNDS; DENSITY FUNCTIONAL THEORY; EXPERIMENTS; STRESSES; SUBSTITUTION REACTIONS;

COVALENT BONDS;

EID: 84870878713     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201202065     Document Type: Article

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