Modeling the Reactions Catalyzed by Coenzyme B12-Dependent Enzymes

摘要

Enzymes accelerate chemical reactions with annexceptional selectivity that makes life itself possi-nble. Understanding the factors responsible for this effi-ncient catalysis is of utmost importance in our quest tonharness the tremendous power of enzymes. Compu-ntational chemistry has emerged as an importantnadjunct to experimental chemistry and biochemistry innthis regard, because it provides detailed insights intonthe relationship between structure and function in ansystematic and straightforward manner. In thisnAccount, we highlight our recent high-level theoreti-ncal investigations toward this end in studying the radical-based reactions catalyzed by enzymes dependent on coenzyme B12n(or adenosylcobalamin, AdoCbl). In addition to their fundamental position in biology, the AdoCbl-dependent enzymes rep-nresent a valuable framework within which to understand Nature’s method of efficiently handling high-energy species to exe-ncute very specific reactions.