Method for Identifying Molecules Studied

Duke University theoretical chemists are investigating a new way to identify the best molecules for drugs, electronic devices or an array of other uses.

The new computer method would address the fact that there aren’t enough atoms in the universe to make all the reasonable-sized molecules that could be made, said Chemistry Professor David Beratan.

Beratan, fellow Professor Weitao Yang and two post doctoral associates propose a computer-assisted way to find novel and superior materials.

Their technique — for which they are seeking a patent — focuses on a certain universal property of molecules. Called a linear combination of atomic potentials, the property is applicable to all molecules.

LCAP accounts for energy relationships between electrons and associated nuclei in the atoms making up all possible molecules.

The authors say using LCAP would enable targeted searches for the best molecules exhibiting various key chemical or physical properties. Those searches would quickly sort through all the possible molecular building blocks assembled within a computer-calculated space containing the multitude of possible molecules.

The research was detailed in the Feb. 17 online issue of the Journal of the American Chemical Society.