BLUMBERGER2	Simulation of gas diffusion in hydrogen converting enzymes
Type	Theory/computing
#students	1
Orientation	Why is the scientific problem of interest at all? Hydrogenases are enzymes that convert protons and electrons into molecular hydrogen (H2) in a highly selective and efficient manner. There is currently a great interest in using hydrogenases as catalysts for photocatalytic H2 production from water.
How	How is the research going to shed light on the given problem?. However, the exploitation of the unique catalytic activity of hydrogenases is hampered in practice by a number of serious issues, one of which is the lack of oxygen tolerance of the most active enzymes. Under atmospheric conditions molecular oxygen competes with hydrogen for binding to the active site. This leads to inhibition and oxidative damage of the enzyme. Here we aim at understanding the diffusion of gas molecules in the enzyme in order to suggest mutations that may increase the hydrogen versus oxygen binding selectivity. In previous work we have carried out simulations for [NiFe] hydrogenases and found that gas diffusion in the enzyme can be described by a hopping process between different hydrophobic cavities. In particular, we found that hydrogen spontaneously reaches the active site whereas some activation energy is needed for oxygen.
What	What is the specific thing that the student will do, and how does it fit inside the overall project? In this computational project you will carry out similar simulations for [FeFe]hydrogenases that are catalytically more active towards hydrpogen production than [NiFe] hydrogenases, but also more sensitive to oxidative damage. Group web site: http://www.cmmp.ucl.ac.uk/~jb/
Special Knowlegde	Interest in biomolecular computer simulation, statistical mechanics and protein function are an advantage.
Supervisor	Dr Jochen Blumberger j.blumberger@ucl.ac.uk