QM/MM linear response method distinguishes ligand affinities for closely related metalloproteins

Proteins: Structure, Function and Genetics

Volumn 69, Issue 2, 2007, Pages 326-339

  Khandelwal, Akash ^a   Balaz, Stefan ^a  

^a NORTH DAKOTA STATE UNIVERSITY   (United States)

Author keywords

Affinity prediction; Conformational sampling; Free energy of binding; Linear response methods; Matrix metalloproteinases (MMPs); Metalloproteins; Molecular dynamics; QM MM methods; Structure based drug design; Zinc coordination

Indexed keywords

GELATINASE B; GLUTAMIC ACID; LIGAND; METALLOPROTEIN; STROMELYSIN; ZINC;

ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; BINDING SITE; CATALYSIS; CONFORMATION; GEOMETRY; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM MECHANICS;

COMPUTER SIMULATION; HYDROXAMIC ACIDS; LIGANDS; LINEAR MODELS; MATRIX METALLOPROTEINASE 3; MATRIX METALLOPROTEINASE 9; MODELS, CHEMICAL; PROTEIN BINDING; QUANTUM THEORY; THERMODYNAMICS;

EID: 34548808607     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.21500     Document Type: Article

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