title: Molecular modeling and biocatalysis: explanations, predictions, limitations, and opportunities.
abstract: Rapid advances in structural biology have revealed the three-dimensional structures of many biocatalysts. Molecular modeling is the tool that links these structures with experimental observations. As a qualitative tool, current modeling methods are extremely useful. They can explain, on a molecular level, unusual features of reactions. They can predict how to increase the selectivity either by substrate modification or by site-directed mutagenesis. Quantitative predictions, for example the degree of enantioselectivity, are still not reliable, however. Modeling is limited also by the availability of three-dimensional structures. Most current modeling involves hydrolases, especially proteases and lipases, but structures for other types of enzymes are starting to appear.
authors.affiliation: Department of Chemistry, McGill University, Montréal, H3A 2K6, Canada. cxrk@musica.mcgill.ca.
authors.forename: R J
authors.initials: RJ
authors.lastname: Kazlauskas
mesh_terms: D019475:Camphor 5-Monooxygenase / Q000378:metabolism; D002384:Catalysis; D008049:Lipase / Q000235:genetics / Q000378:metabolism; D008958:Models, Molecular; D016297:Mutagenesis, Site-Directed; D013237:Stereoisomerism; D013379:Substrate Specificity; D013816:Thermodynamics
chemical_list: D019475:Camphor 5-Monooxygenase; D008049:Lipase