Conformational equilibrium of chorismate. A QM/MM theoretical study combining statistical simulations and geometry optimisations in gas phase and in aqueous solution

Journal of Molecular Structure: THEOCHEM

Volumn 632, Issue 1-3, 2003, Pages 197-206

  Martí, Sergio ^a   Andrés, Juan ^a   Moliner, Vicent ^a   Silla, Estanislao ^b   Tuñón, Iñaki ^b   Bertrán, Juan ^c  

^a UNIVERSITAT JAUME I   (Spain)

^b UNIVERSITY OF VALENCIA   (Spain)

^c UNIVERSITAT AUTÒNOMA DE BARCELONA   (Spain)

Author keywords

Free energy perturbation; Potential mean force; Transition state

Indexed keywords

AQUEOUS SOLUTION; ARTICLE; CONFORMATIONAL TRANSITION; ENERGY; EXPERIMENTAL MODEL; GEOMETRY; PHASE TRANSITION; QUANTUM THEORY; SIMULATION; STATISTICAL ANALYSIS;

EID: 0242558164     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(03)00299-9     Document Type: Article

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