Development of quantitative structure property relationships for predicting the melting point of energetic materials.

The accurate prediction of the melting temperature of organic compounds is a significant problem that has eluded researchers for many years. The most common approach used to develop predictive models entails the derivation of quantitative structure-property relationships (QSPRs), which are multivariate linear relationships between calculated quantities that are descriptors of molecular or electronic features and a property of interest. In this report the derivation of QSPRs to predict melting temperatures of energetic materials based on descriptors calculated using the AM1 semiempirical quantum mechanical method are described.

Development of quantitative structure activity relationships for the binding affinity of methoxypyridinium cations for human acetylcholinesterase.

Among the most toxic substances known are the organophosphorus (OP) compounds used as pesticides and chemical warfare agents. Owing to their high toxicity there is a number of efforts underway to develop effective therapies for OP agent exposure. To date all therapies in use treat inhibited acetylcholinesterase (AChE), but are ineffective for the treatment of inhibited AChE, which has undergone a subsequent hydrolysis process, referred to as aging.

Development of quantitative structure-activity relationships for explanatory modeling of fast reacting (meth)acrylate monomers bearing novel functionality.

The photoinitiated polymerization of (meth)acrylate monomers bearing novel carbamate functionality exhibits significantly greater reaction rate when compared to more traditional acrylate monomers undergoing similar polymerization. This unusually fast reactivity has been the subject of much investigation. In order to suggest an explanatory mechanism for the enhanced polymerization rates we have conducted quantitative structure-activity relationship investigations of these novel monomers.

Development of quantitative structure-property relationships for predictive modeling and design of energetic materials.

A quantitative structure-property relationship (QSPR) based on the AM1 semiempirical quantum mechanical method was derived using the program, CODESSA, to describe published drop height impact sensitivities for 227 nitroorganic compounds. An eight-descriptor correlation equation having R(2)=0.8141 was obtained through a robust least median squares regression.

Prediction of the formulation dependence of the glass transition temperatures of amine-epoxy copolymers using a QSPR based on the AM1 method.

A designer Quantitative Structure-Property Relationship, based upon molecular properties calculated using the AM1 semiempirical quantum mechanical method, was developed to predict the glass transition temperature of amine-cured epoxy resins based on the diglycidyl ether of bisphenol A. The QSPR (R2 = 0.9977) was generated using the regression analysis program, COmprehensive DEscriptors for Structural and Statistical Analysis.