The energy gap as a universal reaction coordinate for the simulation of chemical reactions

Journal of Physical Chemistry B

Volumn 113, Issue 22, 2009, Pages 7867-7873

  Mones, Letif ^a,b   Kulhánek, Petr ^a,b   Simon, István ^a   Laio, Alessandro ^b   Fuxreiter, Monika ^a  

^a INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

^b SISSA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY GAP; GEOMETRY; QUANTUM CHEMISTRY; SUBSTITUTION REACTIONS;

CLASSICAL REPRESENTATION; COMPLEX REACTIONS; EFFICIENT SAMPLING; ENZYMATIC REACTION; NUCLEOPHILIC SUBSTITUTION REACTIONS; REACTION COORDINATES; SIMULATION OF CHEMICAL REACTIONS; TRANSITION STATE;

HAMILTONIANS;

EID: 66549093744     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9000576     Document Type: Article

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