A research team headed by Georgia Tech Professor of Chemistry David Sherrill has developed a computer program that can study larger molecules (more than 200 atoms) faster than any other program in existence, says Georgia Tech.

“Our fast energy component analysis program is designed to improve our knowledge about why certain molecules are attracted to one another,“ explained Sherrill, who also has a joint appointment in the School of Computational Science and Engineering. “It can also show us how interactions between molecules can be tuned by chemical modifications, such as replacing a hydrogen atom with a fluorine atom.  Such knowledge is key to advancing rational drug design.”

The algorithms can also be used to improve the understanding of crystal structures and energetics, as well as the 3D arrangement of biological macromolecules.

Rather than selling the software, the Georgia Tech researchers have decided to distribute their code free of charge as part of the open-source computer program PSI4, developed jointly by researchers at Georgia Tech, Virginia Tech, the University of Georgia and Oak Ridge National Laboratory.  It is expected to be available in early 2012.