Molecular dynamics of water-mediated interactions of a linear benzimidazole-biphenyl diamidine with the DNA minor groove

Journal of the American Chemical Society

Volumn 131, Issue 22, 2009, Pages 7618-7625

  Athri, Prashanth ^a   Wilson, W David ^a  

^a GEORGIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZIMIDAZOLE; BOUND MOLECULES; DNA COMPLEX; FLEXIBLE MODULES; INDIRECT CONTACT; INTERFACIAL WATER; INTERFACIAL WATER MOLECULES; LINEAR CONFORMATION; MD SIMULATION; MEDIATED INTERACTION; MINOR GROOVES; MOLECULAR DYNAMICS SIMULATIONS; RADIUS OF CURVATURE; TIGHT BINDING; WATER INTERACTIONS; X-RAY CONFORMATION; X-RAY CRYSTALLOGRAPHIC ANALYSIS;

BIOCHEMISTRY; DNA; DYNAMICS; EQUILIBRIUM CONSTANTS; FLOORS; GENES; MOLECULAR DYNAMICS; MOLECULES; NUCLEIC ACIDS; OPTICAL COMMUNICATION;

CONFORMATIONS;

AMIDINE; BENZIMIDAZOLE DERIVATIVE; D(CYSTEINYLGLYCYLCYSTEINYLGLYCYLALANYLALANYLTHREONYLTHREONYL CYSTEINYLGLYCYLCYSTEINYLGLYCINE)2; DB 921; DIAMIDINE DERIVATIVE; DNA BASE; UNCLASSIFIED DRUG; BIPHENYL DERIVATIVE; DNA; PENTAMIDINE; WATER;

ARTICLE; DNA DRUG COMPLEX; DRUG CONFORMATION; DRUG DNA BINDING; ENTROPY; EQUILIBRIUM CONSTANT; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; SIMULATION; X RAY CRYSTALLOGRAPHY; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; HYDROGEN BOND; KINETICS;

BENZIMIDAZOLES; BIPHENYL COMPOUNDS; CRYSTALLOGRAPHY, X-RAY; DNA; ENTROPY; HYDROGEN BONDING; KINETICS; MODELS, MOLECULAR; NUCLEIC ACID CONFORMATION; PENTAMIDINE; WATER;

EID: 67650513578     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja809249h     Document Type: Article

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