Fully ab initio protein-ligand interaction energies with dispersion corrected density functional theory

Journal of Computational Chemistry

Volumn 33, Issue 21, 2012, Pages 1730-1739

  Antony, Jens ^a   Grimme, Stefan ^b  

^a UNIVERSITY OF MÜNSTER   (Germany)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

density functional theory; dispersion correction; molecular fractionation with conjugated caps; protein ligand interactions; scoring functions

Indexed keywords

AB INITIO; CHARGED AMINO ACIDS; CONTINUUM SOLVATION MODELS; DFT CALCULATION; DIELECTRICITY; DISPERSION CORRECTION; FRAGMENT LENGTHS; INTERACTION ENERGIES; MANY-BODY; MOLECULAR FRACTIONATION; MOLECULAR FRAGMENTS; PROTEIN-LIGAND INTERACTIONS; SCORING FUNCTIONS; SIDE-CHAINS;

AMINO ACIDS; DENSITY FUNCTIONAL THEORY; DISPERSIONS;

CALCULATIONS;

LIGAND; PROTEIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

LIGANDS; MODELS, MOLECULAR; PROTEINS; QUANTUM THEORY;

EID: 84862566881     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23004     Document Type: Article

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