title: Computational enzyme design: transitioning from catalytic proteins to enzymes.
abstract: The widespread interest in enzymes stem from their ability to catalyze chemical reactions under mild and ecologically friendly conditions with unparalleled catalytic proficiencies. While thousands of naturally occurring enzymes have been identified and characterized, there are still numerous important applications for which there are no biological catalysts capable of performing the desired chemical transformation. In order to engineer enzymes for which there is no natural starting point, efforts using a combination of quantum chemistry and force-field based protein molecular modeling have led to the design of novel proteins capable of catalyzing chemical reactions not catalyzed by naturally occurring enzymes. Here we discuss the current status and potential avenues to pursue as the field of computational enzyme design moves forward.
authors.affiliation: Department of Chemistry, University of California-Davis, Davis, CA 95616, USA.
authors.forename: Wai Shun
authors.initials: WS
authors.lastname: Mak
authors.affiliation: Department of Chemistry, University of California-Davis, Davis, CA 95616, USA; Department of Biochemistry & Molecular Medicine, University of California-Davis, Davis, CA 95616, USA; Genome Center, University of California-Davis, Davis, CA 95616, USA. Electronic address: jbsiegel@ucdavis.edu.
authors.forename: Justin B
authors.initials: JB
authors.lastname: Siegel
mesh_terms: D055162:Biocatalysis; D019295:Computational Biology / Q000379:methods*; D004798:Enzymes / Q000737:chemistry / Q000235:genetics* / Q000378:metabolism*; D015202:Protein Engineering / Q000379:methods*; D011506:Proteins / Q000737:chemistry / Q000235:genetics* / Q000378:metabolism*
chemical_list: D004798:Enzymes; D011506:Proteins