Free energy calculations on the binding of novel thiolactomycin derivatives to E. coli fatty acid synthase i

Bioorganic and Medicinal Chemistry

Volumn 20, Issue 11, 2012, Pages 3446-3453

  Steinbrecher, Thomas ^a   Case, David A ^b   Labahn, Andreas ^c  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b RUTGERS UNIVERSITY   (United States)

^c UNIVERSITY OF FREIBURG   (Germany)

Author keywords

Antibiotics; Drug design; Fatty acid synthesis; Free energy calculations; Molecular dynamics; Protein ligand interactions

Indexed keywords

ACYLTRANSFERASE; ANTIBIOTIC AGENT; FATTY ACID SYNTHASE I; THIOLACTOMYCIN DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; DRUG PROTEIN BINDING; ESCHERICHIA COLI; MOLECULAR MODEL; PREDICTION; THERMODYNAMICS;

3-OXOACYL-(ACYL-CARRIER-PROTEIN) SYNTHASE; ANTI-BACTERIAL AGENTS; DRUG DESIGN; ENZYME INHIBITORS; ESCHERICHIA COLI PROTEINS; ISOENZYMES; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; THERMODYNAMICS; THIOPHENES;

BACTERIA (MICROORGANISMS); MAMMALIA;

EID: 84861188449     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2012.04.019     Document Type: Article

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