期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 33, 期 -, 页码 12-18出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2011.09.001
关键词
Amplifying fluorescent polymer; Binding energy; Explosive detection; Molecular dynamics; Trinitrotoluene
类别
资金
- Air Force Research Laboratory (AFRL) [FA4819-09-C-0027]
- United States Air Force
Molecular modeling techniques were employed to study the interaction of trinitrotoluene with an amplifying fluorescent polymer used in explosive sensor devices. The pentiptycene moiety present in these polymers appears to be the most energetically favorable binding site for trinitrotoluene. Surface features of the polymer suggest that the small cavity feature of the pentiptycene moiety may be more available for binding to analyte compounds due to steric crowding about the large cavity. Binding energies between model binding sites of the polymer and various analyte compounds were more rigorously estimated by semiempirical and ab initio techniques. Binding energies were found to be largest with trinitrotoluene and other nitroaromatic compounds. Electrostatic and pi-stacking interactions between trinitrotoluene and the model host were investigated by studying a series of modified host compounds. (C) 2011 Elsevier Inc. All rights reserved.
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