Speakers
Description
In the recent years, software packages implementing the Density Functional Theory (DFT) formalism have made considerable advances. In particular, the advent of modern supercomputing techniques made possible routine quantum-mechanical simulations of systems that were difficult to treat only few years ago. This opens up possibilities of new interdisciplinary collaborations that can benefit from the high level of detail offered by DFT.
In this presentation, we will illustrate the main ideas behind a scientific workflow which employs DFT to complement the information obtained from SANS experiments and neutron crystallography of biological systems of many thousand atoms, of a scale up to thousands of residues (up to more than 20 thousands atoms). We will briefly show some examples of such workflow by applying the recently developed BigDFT code to structural data of enzymes, among which the recent neutron crystallography data of SARS-CoV-2 main protease.
