Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields

Journal of Chemical Information and Modeling

Volumn 53, Issue 5, 2013, Pages 1191-1199

  Dahlgren, Markus K ^a   Schyman, Patric ^a   Tirado Rives, Julian ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMISTRY;

ALL-ATOM FORCE FIELD; BOND-STRETCHING; HEAT OF VAPORIZATION; NEW PARAMETERS; NONPLANAR GEOMETRY; PARAMETRIZATIONS; TORSIONAL ENERGIES; TORSIONAL PARAMETERS;

CHEMICAL ENGINEERING;

AROMATIC HYDROCARBON;

CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ROTATION; THERMODYNAMICS; ARTICLE;

HYDROCARBONS, AROMATIC; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ROTATION; THERMODYNAMICS;

EID: 84878198847     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci4001597     Document Type: Article

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