A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions

Journal of Molecular Modeling

Volumn 21, Issue 6, 2015, Pages

  Yang, Zhuo ^a,c   Liu, Yingtao ^a   Chen, Zhaoqiang ^a   Xu, Zhijian ^a   Shi, Jiye ^b   Chen, Kaixian ^a   Zhu, Weiliang ^a  

^a SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

^b UCB PHARMA   (Belgium)

^c INSTITUTE OF BIOCHEMISTRY AND CELL BIOLOGY   (China)

Author keywords

Halogen bonding; Protein ligand interaction; Quantum mechanics; Scoring function; hole

Indexed keywords

HALOGEN; LIGAND; PROTEIN; PROTEIN BINDING;

ANISOTROPY; ARTICLE; BINDING AFFINITY; COMPLEX FORMATION; CONFORMATIONAL TRANSITION; CRYSTAL STRUCTURE; DISPERSION; DISSOCIATION CONSTANT; ENERGY TRANSFER; GEOMETRY; HALOGENATION; HYDROGEN BOND; INHIBITION CONSTANT; MOLECULAR DOCKING; MOLECULAR WEIGHT; PRIORITY JOURNAL; PROTEIN INTERACTION; QUANTUM MECHANICS; SCORING SYSTEM; SOLVENT EFFECT; STATIC ELECTRICITY; XBSCORE; ALGORITHM; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

ALGORITHMS; HALOGENS; LIGANDS; MOLECULAR STRUCTURE; PROTEIN BINDING; PROTEINS; QUANTUM THEORY;

EID: 84938078670     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-015-2681-6     Document Type: Article

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