Binding of TNT to amplifying fluorescent polymers: An ab initio and molecular dynamics study

Journal of Molecular Graphics and Modelling

Volumn 33, Issue , 2012, Pages 12-18

  Enlow, Mark A ^a  

^a APPLIED RESEARCH ASSOCIATES   (United States)

Author keywords

Amplifying fluorescent polymer; Binding energy; Explosive detection; Molecular dynamics; Trinitrotoluene

Indexed keywords

AB INITIO; AB INITIO TECHNIQUES; AMPLIFYING FLUORESCENT POLYMERS; ANALYTES; EXPLOSIVE DETECTION; MOLECULAR MODELING TECHNIQUES; NITROAROMATIC COMPOUND; PENTIPTYCENE; SEMI-EMPIRICAL; SENSOR DEVICE; SMALL CAVITIES; STACKING INTERACTION; STERIC CROWDING; SURFACE FEATURE; TRINITROTOLUENE;

AROMATIC COMPOUNDS; BINDING SITES; COMPLEXATION; DYNAMICS; EXPLOSIVES DETECTION; FLUORESCENCE; MOLECULAR DYNAMICS; POLYMERS; SENSORS;

BINDING ENERGY;

AMPLIFYING FLUORESCENT POLYMER; AROMATIC COMPOUND; POLYMER; TRINITROTOLUENE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BINDING SITE; CHEMICAL STRUCTURE; MOLECULAR DYNAMICS; PENTIPTYCENE; PRIORITY JOURNAL; STATIC ELECTRICITY; SURFACE PROPERTY;

ANTHRACENES; BINDING SITES; FLUORESCENT DYES; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; POLYMERS; STATIC ELECTRICITY; TRINITROTOLUENE;

EID: 84855209327     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2011.09.001     Document Type: Article

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