Performances of DFT methods implemented in G09 for simulations of the dispersion-dominated CH-π in ligand-protein complex: A case study with glycerol-GDH

Journal of Molecular Structure

Volumn 1084, Issue , 2015, Pages 223-228

  Liu, Yuemin ^a   Liu, Yucheng ^b   Gallo, August A ^a   Knierim, Kathleen D ^a   Taylor, Eric R ^a   Tzeng, Nianfeng ^c  

^a UNIVERSITY OF LOUISIANA AT LAFAYETTE   (United States)

^b MISSISSIPPI STATE UNIVERSITY   (United States)

^c University of Louisiana at Lafayette   (United States)

Author keywords

CCSD; CH interaction; Correlation; DFT; Dispersion force; MP2

Indexed keywords

CORRELATION METHODS; DISPERSIONS; GLYCEROL; MOLECULAR STRUCTURE; SOLVATION;

CCSD; DFT; DISPERSION FORCE; GENERALIZED GRADIENT APPROXIMATIONS; INTERMOLECULAR INTERACTIONS; LIGAND-PROTEIN COMPLEXES; LONG-RANGE CORRECTIONS; MP2;

DENSITY FUNCTIONAL THEORY;

EID: 84920504981     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2014.12.028     Document Type: Article

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