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:
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).
- 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
- 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.
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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