The application of quantum mechanics in structure-based drug design

Expert Opinion on Drug Discovery

Volumn 8, Issue 3, 2013, Pages 263-276

  Mucs, Daniel ^a   Bryce, Richard A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

Binding free energies; Ligand strain; Linear scaling; QM MM docking; Quantum mechanics; Semiempirical quantum mechanics; Structure based drug design

Indexed keywords

ADENOSINE DEAMINASE INHIBITOR; HYDROGEN; IBUPROFEN;

BINDING AFFINITY; CONFORMATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIPOLE; DRUG DESIGN; HYDROGEN BOND; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR MECHANICS; MOLECULAR MODEL; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM MECHANICS; REVIEW; STATIC ELECTRICITY;

DRUG DESIGN; HUMANS; MODELS, MOLECULAR; PROTEIN BINDING; QUANTUM THEORY; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84874310966     PISSN: 17460441     EISSN: 1746045X     Source Type: Journal    
DOI: 10.1517/17460441.2013.752812     Document Type: Review

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