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Cover Feature: Screening for Improved Nerve Agent Simulants and Insights into Organophosphate Hydrolysis Reactions from DFT and QSAR Modeling (Chem. Eur. J. 39/2019)
Author(s) -
Mendonca Matthew L.,
Snurr Randall Q.
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201901736
Subject(s) - nerve agent , organophosphate , soman , sarin , quantitative structure–activity relationship , chemistry , computational chemistry , hydrolysis , cover (algebra) , reactivity (psychology) , combinatorial chemistry , organic chemistry , stereochemistry , acetylcholinesterase , engineering , mechanical engineering , medicine , alternative medicine , pathology , pesticide , agronomy , biology , enzyme
Density functional theory screening was used to suggest improved simulants for mimicking the reactivity of the nerve agents sarin and soman. Five highly predictive, less‐toxic molecules were identified as candidates for safer and more accurate experimental studies of chemical warfare agent degradation. Through quantitative structure–activity relationship modeling and statistical analysis, the most significant molecular descriptors for describing the energetics of alkaline organophosphate hydrolysis reactions are also determined. More information can be found in the Full Paper by M. L. Mendoca and R. Q. Snurr on page 9217.