The new Symmetry-adapted perturbation theory (SAPT) helps gain further insights into interactions between molecules including those between a drug and its target, rdmag.com reported.
The computer program generated by Georgia Tech Professor of Chemistry, David Sherrill, has the potential to study larger molecules much faster.
Previously, the study of non-covalent interactions which was done with the help of computer algorithms was slow and hence the molecules that can be studied using accurate quantum mechanical methods were limited.
The software has been used by the research team to study the interactions between DNA and proflavine, which are found between DNA and other anti-cancer drugs.