DFT investigations of phosphotriesters hydrolysis in aqueous solution: A model for DNA single strand scission induced by N-nitrosoureas

Journal of Molecular Modeling

Volumn 19, Issue 2, 2013, Pages 647-659

  Liu, Tingting ^a   Zhao, Lijiao ^a   Zhong, Rugang ^a  

^a BEIJING UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Acyclic phosphorane; Cyclic phosphorane; Diethyl 2 hydroxyethyl phosphate; Hydrolysis mechanism; Triethyl phosphate

Indexed keywords

DIETHYL 2 HYDROXYETHYL PHOSPHATE; NITROSOUREA; PHOSPHORANE DERIVATIVE; PHOSPHOTRIESTERASE; SINGLE STRANDED DNA; TRIETHYL PHOSPHATE; UNCLASSIFIED DRUG;

ALKALINITY; AQUEOUS SOLUTION; ARTICLE; CATALYSIS; CHEMICAL REACTION; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; HALF LIFE TIME; HUMAN; HYDROLYSIS; PREDICTION; PRIORITY JOURNAL;

ALKYLATION; DNA, SINGLE-STRANDED; HYDROGEN-ION CONCENTRATION; HYDROLYSIS; HYDROXIDES; MODELS, CHEMICAL; NITROSOUREA COMPOUNDS; ORGANOPHOSPHATES; PHOSPHORANES; QUANTUM THEORY; SOLUTIONS; THERMODYNAMICS;

EID: 84877151888     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1592-z     Document Type: Article

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