Large-Scale Biomolecular Chemical Computations toward the Prediction of Burkholderia cepacia Lipase Enantioselectivity

Yoichiro Yagi, Takahisa Tanaka, Atsushi Imagawa, Yosuke Moriya, Yoshihiro Mori, Takatomo Kimura, Makoto Kamezawa, Yoshinobu Naoshima

We have performed the molecular dynamics (MD) and the fragment molecular orbital (FMO) calculations on the complexes of Burkholderia cepacia lipase (BCL) with alcohol esters toward the prediction of lipase enantioselectivity. The MD computations show that for esters of high enantioselectivity, the difference in the C-O interatomic distance between (R)- and (S)-enantiomer complexes is more than 9.0 Å, while for esters of low enantioselectivity, the difference is less than 3.0 Å. In addition, the FMO computations indicate that for the esters with high enantioselectivity, each fast reacting enantiomer shows strong interactions with some particular amino acids including HIS286 in BCL, whereas for esters with low enantioselectivity, both (R)- and (S)-enantiomers interact with the identical amino acids including HIS286.

Journal of Advanced Simulation in Science and Engineering

日本シミュレーション学会

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10.15748/jasse.1.141