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January 13 @ 14:30 - 16:30

Beyond AlphaFold2: Fast Yet Accurate Computational Enzyme Design

In this talk, the rational approaches we have developed for enzyme design along the years will be discussed. These approaches rely on inter-residue correlations derived from microsecond time-scale Molecular Dynamics (MD) simulations, enhanced sampling techniques, and more recently, the development and application of a template-based AlphaFold2 based approach for rational enzyme design.

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