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Research Interests: Peptide scattering

 

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Proteins are too large to be dealt with in their entirety using quantum mechanics nor is it completely clear that this is necessary. Yet, some processes, in particular ones involving light atoms, may need a quantum mechanical description.

Examples of processes we are interested in are:

  • H/D exchange for biomolecules in the gas phase. H/D exchange is an analytical method used to get information about the tertiary structure of a protein/peptide, yet there are only a few theoretical models that can (tentatively) explain the experimental data.
  • The dependence of H-transfer inside enzymes on vibrational, bending, and torsional motion of the peptide. H-transfer (both proton and hydride) is often an important step in enzymatic catalysis, which is still poorly understood.
This work involves reduced dimensionality approximations and perhaps also mixed quantum-classical approaches. It is building on earlier work I did together with Prof. D.C. Clary, FRS (now at Oxford University).

Some recent references

  • Excitation of torsional modes of proteins via collisional energy transfer: a quantum dynamical approach
    David C. Clary and Anthony J. H. M. Meijer
    J. Chem. Phys., 116, 9829-9838 (2002).

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