Evaluation of dispersion-corrected density functional theory (B3LYP-DCP) for compounds of biochemical interest

Journal of Molecular Graphics and Modelling

Volumn 29, Issue 2, 2010, Pages 178-187

  Nilsson Lill, Sten O ^a  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

Aromatic interactions; Conformational analysis; Density functional theory; Dispersion correction; Peptide

Indexed keywords

AROMATIC INTERACTIONS; AROMATIC RINGS; BIO-CHEMICAL COMPOUNDS; BIOCHEMICAL INTERESTS; CCSD; CONFORMATIONAL ANALYSIS; DENSITY FUNCTIONAL THEORY METHODS; DENSITY FUNCTIONALS; DIPEPTIDE; DISPERSION CORRECTION; FACE INTERACTION; MEAN ABSOLUTE DEVIATIONS; OPTIMIZED GEOMETRIES; POLYAROMATIC HYDROCARBONS; RELATIVE ENERGIES; RELIABLE MODELS; THREE SYSTEMS; TRIPEPTIDE; X RAY CRYSTALS;

AMINO ACIDS; AROMATIC COMPOUNDS; AROMATIZATION; DISPERSIONS; HYDROCARBONS; HYDROGEN BONDS; ISOMERS; OLIGOMERS; PEPTIDES;

DENSITY FUNCTIONAL THEORY;

PHENYLALANYLGLYCYLPHENYLALANYL; TRIPEPTIDE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL INTERACTION; CHEMICAL STRUCTURE; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; ENERGY; HYDROGEN BOND; ISOMER; PRIORITY JOURNAL;

CRYSTALLOGRAPHY, X-RAY; DIPEPTIDES; HYDROGEN BONDING; ISOMERISM; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; QUANTUM THEORY; SPECTROPHOTOMETRY, INFRARED; THERMODYNAMICS; VIBRATION;

EID: 77956290068     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.06.001     Document Type: Article

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