Ensemble of Transition State Structures for the Cis-Trans Isomerization of N-Methylacetamide

Journal of Physical Chemistry B

Volumn 113, Issue 37, 2009, Pages 12521-12529

  Mantz, Yves A ^a   Branduardi, Davide ^b   Bussi, Giovanni ^c   Parrinello, Michele ^d  

^a Computational Science Department of Chemistry and Applied Biosciences USI Campus ^*  (Switzerland)

^b NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^c ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^d UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

AMIDES; ELECTRON TRANSITIONS; FREE ENERGY; HYDROGEN; ISOMERIZATION; ISOMERS; NONLINEAR EQUATIONS; RADAR ANTENNAS;

AMIDE HYDROGENS; CIS-TRANS; CIS-TRANS ISOMERIZATION; COLLECTIVE VARIABLES; DIHEDRAL ANGLES; DYNAMICAL CHARACTER; ENSEMBLE MEMBERS; EXPERIMENTAL MEASUREMENTS; EXPLICIT WATER; FINITE TEMPERATURES; FREE-ENERGY DIFFERENCE; METADYNAMICS; N-METHYLACETAMIDE; PEPTIDIC FRAGMENTS; POPULATION RATIO; THEORETICAL STUDY; TRANSITION STATE STRUCTURE;

DISTRIBUTION FUNCTIONS;

ACETAMIDE DERIVATIVE; N METHYLACETAMIDE; N-METHYLACETAMIDE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; SOLUTION AND SOLUBILITY; STEREOISOMERISM;

ACETAMIDES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SOLUTIONS; STEREOISOMERISM; WATER;

EID: 70349119147     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8106556     Document Type: Article

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