SQM/COSMO Scoring Function at the DFTB3-D3H4 Level: Unique Identification of Native Protein-Ligand Poses

Journal of Chemical Information and Modeling

Volumn 57, Issue 2, 2017, Pages 127-132

  Pecina, Adam ^a   Haldar, Susanta ^a   Fanfrlík, Jindřich ^a   Meier, René ^b   Řezáč, Jan ^a   Lepšík, Martin ^a   Hobza, Pavel ^a,c  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b LEIBNIZ INSTITUTE OF PLANT BIOCHEMISTRY   (Germany)

^c PALACKÝ UNIVERSITY   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; IONS; LIGANDS; QUANTUM THEORY;

DIVERSE PROTEINS; IMPLICIT MODEL; METALLO-PROTEINS; NATIVE PROTEINS; NON-COVALENT INTERACTION; QUANTUM MECHANICAL; SCORING FUNCTIONS; UNIQUE IDENTIFICATIONS;

PROTEINS;

LIGAND; METALLOPROTEIN; PROTEIN BINDING;

METABOLISM; QUANTUM THEORY; THERMODYNAMICS;

LIGANDS; METALLOPROTEINS; PROTEIN BINDING; QUANTUM THEORY; THERMODYNAMICS;

EID: 85014303363     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.6b00513     Document Type: Article

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