Overview of Research
Molecular Dynamics Group
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Our research is mainly directed towards developing new experimental and calculational approaches to the study of biological problems at the molecular level. There are a number of different research strands all of which reflect this.

1) Primary processes in photosynthesis and water splitting. Studies of the reaction paths and mechanisms underlying water splitting by Photosystem Two from the femtosecond to the second timescale to reveal energy transfer and trapping and electron-proton coupling.

2) Rational design of enzyme active sites. Development and verification of quantum mechanical molecular mechanical calculational methodologies using femtosecond spectroscopy and photon echoes.

3) Development of optical analogues of 2-D NMR for the study of protein structure and function.

4) Membrane organisation studied by scanning probe optical microscopy. Development of a novel microscopy designed to allow the study of membrane protein organisation at the mesoscopic level.

 

There are currently three main themes to our work:

  • The development of biomolecular analytical and calculational tools.
  • Quantitative structure-function relationships in chemical biology and mechanisms in biomolecular catalysis.
  • Protein dynamics and time-resolved biomolecular behaviour.

 Experimental techniques and methods currently employed by the group include:

  • Two-Dimensional Coherent Infra-red Spectroscopy
  • Quantum Mechanical / Molecular Mechanical Calculations
  • Infra-red Temperature Jump Spectroscopy
  • Femtosecond Pump-Probe Spectroscopy
  • Atomic Force Microscopy
  • Stoppped Flow Spectroscopy
  • Photon echo techniques

 Biological systems and problems currently under study are:

  • The water-splitting mechanism in higher plant photosynthesis.
  • Hydrogen transfer in dehydrogenases.
  • Mesoscopic membrane organization in photosynthetic organisms.
  • Membrane and membrane protein phosphorylation
  • Actin folding
  • The peptide bond.