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December 31, 2019
The algorithms can also be used to improve the understanding of crystal structures and energetics, as well as the 3D arrangement of biological macromolecules. Sherrill's team used the software to study the interactions between DNA and proflavine; these interactions are typical of those found between DNA and several anti-cancer drugs. The findings are published this month in the Journal of Chemical Physics.
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.
"By giving away our source code, we hope it will be adopted rapidly by researchers in pharmaceuticals, organic electronics and catalysis, giving them the tools they need to design better products," said Sherrill.
Sherrill's team next plans to use the software to study the noncovalent interactions involving indinavir, which is used to treat HIV patients.
Source: Georgia Institute of Technology