Sérgio F. Sousa represented BioSIM 2022 edition of Les Houches – TSRC Protein Dynamics Meeting, which took place in Aussois, France, between May 22th and 27th, supported by CECAM.
This biannual meeting has been working as a forum for presenting, teaching and discussing results from the application of state-of-the-art experimental methods (including optical spectroscopy, NMR spectroscopy, X-ray crystallography, XFELs, cryo electron microscopy, atomic-force microscopy and scattering methods), and theoretical and computational approaches to studying protein dynamics.
Sérgio F. Sousa presented a communication on the “Application of QM/MM Methods for Rational Enzyme Engineering of New Biocatalysts: Fighting the Three Demons”, discussing the current status and conceptual challenges faced by computational protein engineering of biocatalysts. Particular emphasis was given to the need for improved sampling of the conformational and reactional space in these systems.
