Protein-carbon interactions and computer simulations (physics)
There is worldwide research in single molecule electronics, and a growing interest in proteins as single molecule electronic elements. At the same time, the new “wonder materials” graphene (a single sheet of carbon atoms) and carbon nanotobes (tubes of carbon atoms, like rolled-up graphene) promise to revolutionise much of single molecule electronics.
It is timely to exploit both these systems, and we have been investigating experimentally many aspects of protein-graphene/nanotube interactions. To fully develop this, much more needs to be known theoretically about how proteins can be attached to graphene or carbon nanotube electrodes, and how they interact electronically.
Computer simulations based on molecular dynamics (MD) and/or Monte Carlo (MC) will be used to investigate (and potentially guide experiments on) protein-graphene/nanotube interactions in various realistic scenarios. Charge transfer between proteins and the surfaces to which they attach will also be studied using ab initio and semi-empirical electronic structure methods such as DFT and extended Hueckel, which we have used with good success in the past.
This project is available to students applying for funded PhD studentships and may be altered or withdrawn.
Studentships will be awarded to successful applicants from all applications received. Applicants must satisfy RCUK residency rules for the full studentship.
How good is research at Cardiff University in Physics?
FTE Category A staff submitted: 19.50
Research output data provided by the Research Excellence Framework (REF)
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