In Silico Screening of Enzymatic Activity

BERNARDO SOSA PADILLA ARAUJO

Montreal

Conferencia; 94th Canadian Chemistry Conference and Exhibition; 2011

CHEMICAL INSTITUTE OF CANADA

Computational enzyme design is a very promising area of research. However current computational design tools cannot reliably predict active sequences and thus produce a large number of false positive. As a result, researches have had to rely on screening hundreds of designs to find a few active ones.In addition, both dynamics and explicit solvation are important aspects of enzyme function and therefore critical to predicting enzymatic activity. Unfortunately, computational protein design (CPD) methodology rarely takes these factors into account. Molecular Dynamics (MD) simulations, on the other hand, can model both. In this work we developed a MD protocol that provides a general, reliable and computationally feasible way to prescreen enzyme designs. The MD protocol typically discards most of the false positive sequences while predicting correctly the most active enzymes