Rapid and accurate assessment of GPCR–ligand interactions Using the fragment molecular orbital-based density-functional tight-binding method

Journal of Computational Chemistry

Volumn 38, Issue 23, 2017, Pages 1987-1990

  Morao, Inaki ^a   Fedorov, Dmitri G ^b   Robinson, Roger ^a   Southey, Michelle ^a   Townsend Nicholson, Andrea ^c   Bodkin, Mike J ^a   Heifetz, Alexander ^a,c  

^a EVOTEC UK LTD   (United Kingdom)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

ab initio; DFTB; drug discovery; GPCR; MP2; protein

Indexed keywords

BINDING ENERGY; BINS; CALCULATIONS; MOLECULAR ORBITALS; PROTEINS; QUANTUM THEORY;

AB INITIO; DENSITY FUNCTIONAL TIGHT BINDING METHOD; DFTB; DRUG DISCOVERY; FRAGMENT MOLECULAR ORBITAL; FRAGMENT MOLECULAR ORBITAL METHODS; GPCR; RECEPTOR-LIGAND INTERACTIONS;

LIGANDS;

EID: 85021814869     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.24850     Document Type: Article

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