New insights from molecular dynamic simulation studies of the multiple binding modes of a ligand with G-quadruplex DNA

Journal of Computer-Aided Molecular Design

Volumn 26, Issue 12, 2012, Pages 1355-1368

  Hou, Jin Qiang ^a   Chen, Shuo Bin ^a   Tan, Jia Heng ^a   Luo, Hai Bin ^a   Li, Ding ^a   Gu, Lian Quan ^a   Huang, Zhi Shu ^a  

^a SUN YAT SEN UNIVERSITY   (China)

Author keywords

Binding modes; Molecular dynamics simulation; Naphthalene diimide derivative; Telomeric G quadruplex DNA

Indexed keywords

BINDING ENERGY; BIOINFORMATICS; COMPUTATIONAL CHEMISTRY; CRYSTAL STRUCTURE; DNA; DNA SEQUENCES; LIGANDS; NAPHTHALENE; SOLUTIONS;

BINDING MODES; DYNAMICS SIMULATION; G-QUADRUPLEXES; HIGH-ORDER; HIGHER-ORDER; MOLECULAR DYNAMIC SIMULATION; NAPHTHALENE DIIMIDE; NAPHTHALENE DIIMIDE DERIVATIVE; SIMULATION STUDIES; TELOMERIC G-QUADRUPLEX DNA;

MOLECULAR DYNAMICS;

GUANINE QUADRUPLEX;

ARTICLE; BINDING AFFINITY; COMPARATIVE STUDY; COMPLEX FORMATION; CONTROLLED STUDY; CRYSTAL STRUCTURE; DNA BINDING; DNA CONFORMATION; HYDRATION; LIGAND BINDING; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR STABILITY; PRIORITY JOURNAL; STRUCTURE ANALYSIS;

EID: 84876283546     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-012-9619-1     Document Type: Article

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