The University of Southampton
Skylaris Research Group

Chris Cave-Ayland

Chris Ayland

My undergraduate background is in Biomedical Sciences here at the University of Southampton. Since graduating I have embarked on an integrated four year PhD in Complexity Science with the Institute for Complex Systems Simulation (ICSS).

My current work is based around the application of thermodynamics and quantum mechanics to the field of computational drug design and optimisation. Through the application of these theories the calculation of binding free energies for drug-like molecules is possible and hence some predictive power for their activity in vivo can be obtained.

My work will focus on so called hybrid classical and quantum methods. These techniques combine different levels of description of a system, the atomistic and quantum mechanical, in an attempt to gain the best of both worlds in terms of accuracy and computational tractability of the two models.

The current focus is the validation of a free energy perturbation technique. This is carried out through the generation of a molecular trajectory using atomistic methods and for a subset of configurations applying a single step free energy perturbation to the quantum description of the system. A number of implicit assumptions are made in the use of this technique however and testing these is important in assessing its wider use.

The longer term goals of my PhD project involve the further development of practical free energy techniques and their application to biomolecules. ONETEP, the linear scaling quantum chemistry code developed by the Skylaris group allows the application of quantum methods to systems of the size order of proteins, making such molecules plausible subjects for calculation. This will be explored in conjuction with Professor Jon Essex in the development of free energy methods and molecular simulation techniques in a broader context.

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