Presentation Open Access
The torsion energy term describes the energy of a molecule as it rotates around its bonds and is commonly given as a sum of cosine terms with periodicities that are chosen using chemical expertise. To decrease the computational cost of fitting torsions in large molecules, it is common practice to fragment them into smaller entities that should reproduce the chemistry about each torsion of interest. However, most existing cheminformatics fragmentation schemes fragment molecules for synthetic accessibility and do not consider electronic properties.
In order to automate and generalize the process, several problems need to be addressed. These are:
This talk focuses on the open-source and modular software developed to solve these problems within Open Force Field Initiative framework. The QC calculations are captured, indexed with several canonical chemical identifiers, and deposited to the open QCArchive database for future use.