Role of conformational dynamics in the design of novel function and nanohybrid materials

Biomolecules exist as an ensemble of conformations important for their function. By introducing mutations to the protein sequence, the populations of the different conformational states can be gradually tuned for allowing novel function. The dynamic nature of biomolecules and of processes such as assembly, or biomolecular recognition central to all biological processes makes the evaluation of the conformational dynamics of proteins highly appealing. In this talk, a dynamic view of such important biological processes will be presented with an special emphasis on the nanohybrid formation, HIV-1 maturation inhibition, and enzyme function. The importance of Molecular Dynamics (MD) simulations for unveiling the molecular basis of improved catalysis achieved by Directed Evolution, and how MD can guide the rational design of enzymes towards new synthetically relevant targets will be presented.