Fundamental reaction pathway and free energy profile for inhibition of proteasome by Epoxomicin.

@article{Wei2012FundamentalRP,
  title={Fundamental reaction pathway and free energy profile for inhibition of proteasome by Epoxomicin.},
  author={Donghui Wei and Beilei Lei and M. Tang and C. Zhan},
  journal={Journal of the American Chemical Society},
  year={2012},
  volume={134 25},
  pages={
          10436-50
        }
}
  • Donghui Wei, Beilei Lei, +1 author C. Zhan
  • Published 2012
  • Chemistry, Medicine
  • Journal of the American Chemical Society
  • First-principles quantum mechanical/molecular mechanical free energy calculations have been performed to provide the first detailed computational study on the possible mechanisms for reaction of proteasome with a representative peptide inhibitor, Epoxomicin (EPX). The calculated results reveal that the most favorable reaction pathway consists of five steps. The first is a proton transfer process, activating Thr1-O(γ) directly by Thr1-N(z) to form a zwitterionic intermediate. The next step is… CONTINUE READING

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