Abstract
Abstract
Highlights
The ability to reliably estimate a wide variety of molecular properties is critical t o successful applications of computer-aided molecular modeling and design (CAMMAD)
In nearly every case the predicted lattice dimensions a r e less than the observed dimensions. This is likely due tothe presence of structural and/or chemical defects in the actual polymer lattice as compared to an ideal lattice geometry used in the calculations
As the use of CAMMAD in the chemical sciences continues to grow it is becoming increasingly clear that computational methods and schemes must be devised to estimate molecular properties specific to the various subdisciplines of chemistry
Summary
The ability to reliably estimate a wide variety of molecular properties is critical t o successful applications of computer-aided molecular modeling and design (CAMMAD). Most of the applications t o date have been in the pharmaceutical sciences with the goal of "drug design" CAMMAD is undergoing expanded use in the chemical sciences. It is appropriate to begin to develop capabilities to estimate properties not necessarily employed in drug design, and, in some cases, t o expand the representation of molecular properties found useful in pharmaceutical research. The purpose of this paper is t o discuss three of our recent efforts in molecular property estimation and representation. Molecular shape properties, measures of polymer stability, and prediction of polymer crystal structures will be discussed
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