Protein's electronic polarization contributes significantly to its catalytic function

Yun Xiang, Lili Duan, John Z.H. Zhang

Research output: Contribution to journalArticlepeer-review


Ab initio quantum mechanicalmolecular mechanical method is combined with the polarized protein-specific charge to study the chemical reactions catalyzed by protein enzymes. Significant improvement in the accuracy and efficiency of free-energy simulation is demonstrated by calculating the free-energy profile of the primary proton transfer reaction in triosephosphate isomerase. Quantitative agreement with experimental results is achieved. Our simulation results indicate that electronic polarization makes important contribution to enzyme catalysis by lowering the energy barrier by as much as 3 kcalmol.

Original languageEnglish (US)
Article number205101
JournalJournal of Chemical Physics
Issue number20
StatePublished - May 28 2011

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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