Abstract

Computational Enzymology and Drug Design

Maria Ramos
University of Porto

This talk is concerned with computational strategies devised with drug design in mind.
Some fundamental stages of rational drug design are addressed, namely the atomic level
understanding on disease-related enzymatic mechanisms and inhibition, computational
alanine-scanning mutagenesis of protein-protein interfacial residues, which can be a very
important process for drug design since protein-protein interactions form the basis for most
biological processes and molecular docking using total flexibility of ligand and receptor,
which can all be regarded as a pre-requisite to any attempt to rationally design new, better
enzyme inhibitors.