Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase.

ABSTRACT: One of the fundamental challenges in biotechnology and in biochemistry is the ability to design effective enzymes. Doing so would be a convincing manifestation of a full understanding of the origin of enzyme catalysis. Despite an impressive progress, most of the advances on this front have been made by placing the reacting fragments in the proper places, rather than by optimizing the environment preorganization, which is the key factor in enzyme catalysis. Rational improvement of the preorganization would require approaches capable of evaluating reliably the actual catalytic effect. This work takes previously designed kemp eliminases as a benchmark for a computer aided enzyme design, using the empirical valence bond as the main screening tool. The observed absolute catalytic effect and the

SUBMITTER: Frushicheva MP 

PROVIDER: S-EPMC2947920 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature