Hi all, Just a reminder that Professor Anastassia Alexandrova of UCLA will be giving our theoretical chemistry seminar TODAY, Wednesday 3/11 at 4 PM in 4-163. The talk title and abstract are below. Hope to see you all there! *DESIGN OF ARTIFICIAL ENZYMES: CATALYSIS AHEAD OF NATURE* *Anastassia N. Alexandrova* *Department of Chemistry and Biochemistry, University of California, Los Angeles* Enzymes are superb catalysts, green, economical, and exceptionally selective. It is desired to mimic enzymatic strategies in catalysis of reactions that interest humankind. This talk will focus on using theory to design new enzymes that can be tested experimentally (the approach can be considered complementary to directed evolution). There has been quite and advancement in being able to design non-metal enzymes, which will be reviewed. However, less progress is seen in the design of metalloenzymes, whereas metalloenzymes are arguably the most interesting biological catalysts, performing dramatic chemical transformations in a very few steps, by virtue of the electronic structure of the metal(s). Also, metalloenzymes give us a chance to outdo nature in catalysis through the use of nonphysiological metals or clusters. The reason for slow progress in this field has been that computational approached that would allow for reasonable predictions must treat the metal center(s) quantum mechanically throughout the design process, and the backbone of the protein needs to move efficiently, and the methodology of this sort was not available until recently. We developed a set of tools for metalloenzyme design. These tools, first designs, and other considerations related to metalloenzyme design will be discussed. -- Michael Mavros Department of Chemistry, Massachusetts Institute of Technology _______________________________________________ theochem-announce mailing list theochem-announce(a)mit.edu http://mailman.mit.edu/mailman/listinfo/theochem-announce