Binding free energy calculation for duocarmycin/DNA complex based on the QPLD-derived partial charge model

Bioorganic and Medicinal Chemistry Letters

Volumn 18, Issue 2, 2008, Pages 542-545

  Zhong, Haizhen ^a   Kirschner, Karl N ^b   Lee, Moses ^c   Bowen, J Phillip ^a  

^a UNIVERSITY OF NORTH CAROLINA AT GREENSBORO   (United States)

^b HAMILTON COLLEGE   (United States)

^c HOPE COLLEGE   (United States)

Author keywords

DNA duocarmycin complex; MD simulations; MM GBSA; QM polarized ligand docking (QPLD); RESP charge model

Indexed keywords

DNA; DUOCARMYCIN A;

ARTICLE; COMPLEX FORMATION; DRUG DNA BINDING; ENERGY TRANSFER; MOLECULAR DYNAMICS; MOLECULAR MODEL; SIMULATION;

BASE SEQUENCE; DNA; ELECTROSTATICS; INDOLES; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, MOLECULAR; PYRROLIDINONES; THERMODYNAMICS;

EID: 38149017792     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2007.11.090     Document Type: Article

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