DFT methods boost the design of new enzymes

Categorie(s) : News, Research

Published : 2 December 2019

How can DFT (density functional theory) and small-angle neutron scattering be combined to create new enzymes? The answer is in an article published by an international team that included researchers from IRIG and ILL. The researchers pointed out that DFT, originally used for systems of tens of atoms, can now attain—or even surpass—100,000 atoms. This was made possible by an approach that entails calculating a system’s electronic structure from the structure of smaller blocks (like each of a protein’s amino acids).

The memory size required and the execution times are kept down to very reasonable levels using this approach. IRIG, which published four articles on wavelet-based DFT methods this year, is working on the topic with researchers from Boston and Kobe (Japan).


Contact: luigi.genovese@cea.fr

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