A free-energy perturbation method based on Monte Carlo simulations using quantum mechanical calculations (QM/MC/FEP method): Application to highly solvent-dependent reactions

Journal of Computational Chemistry

Volumn 32, Issue 5, 2011, Pages 778-786

  Hori, Kenji ^a   Yamaguchi, Toru ^a   Uezu, Keita ^a   Sumimoto, Michinori ^a  

^a YAMAGUCHI UNIVERSITY   (Japan)

Author keywords

Cope elimination; Diels Alder reaction; free energy perturbation theory; Kemp decarboxylation; Monte Carlo simulation; SCRF method; solvent effect; theoretical calculation

Indexed keywords

ACTIVATION ENERGY; CARBOXYLATION; DIMETHYL SULFOXIDE; DROPS; FREE ENERGY; INTELLIGENT SYSTEMS; KETONES; MOLECULES; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY; QUANTUM THEORY; SOLVENTS;

COPE ELIMINATION; DIELS-ALDER REACTION; FREE ENERGY PERTURBATION; KEMP DECARBOXYLATION; SCRF METHOD; SOLVENT EFFECTS; THEORETICAL CALCULATIONS;

MONTE CARLO METHODS;

EID: 84962426682     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21653     Document Type: Article

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