(600g) Introducing Qfdft and Qfconfsearchdft Applications for Super Fast and Accurate Ab-Initio DFT-D4 Projects and for Robust Conformation Searches of Drug Molecules.

It is important to generate accurate drug molecule conformations to support drug discovery and drug development projects. Two new programs will be introduced to this community for this purpose and beyond. The QFDFT application is a new, accurate and extremely efficient DFT program for high throughput and accurate ab-initio DFT calculations of pharmaceutical molecules using modern dispersion corrections. This application could reduce the calculation expenses of ab-initio DFT projects of large drug molecules very dramatically and by keeping traditional high accuracy of all electron Gaussian basis set calculations. The second QFCONFSEARCHDFT application provides robust search in conformational space followed by QM semi-empirical geometry optimizations and very accurate ab-initio DFT energy calculations in order to establish accurate rankings and strain energies for flexible drug-like molecules.