FMO Calculation toward the Mechanism Elucidation of Enzyme Lipases Enantioselectivity

Yoichiro Yagi

Recent advances on computational technology and molecular simulation software make it possible for organic chemists and biochemists to efficiently perform ab initio quantum chemical computations for biopolymer compounds as well as small organic compounds. This work demonstrates the molecular interactions of the lipases Burkholderia cepacia lipase (BCL) and Candida antarctica lipase type B (CALB) with organic ester substrates, based on all-electron calculations using the fragment molecular orbital (FMO) method. The ab initio FMO computations provide us useful information on a particular amino acid residue that can play an important role in the chiral recognition of substrate enantiomers: His286 in BCL and Thr40 in CALB.

The Bulletin of Research Institute of Frontier Science and Technology

Research Institute of Frontier Science and Technology, University of Science

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