Advancing structure-based drug design with novel binding free-energy calculations methods

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This thesis focuses on the development of new molecular simulations methods to improve the state of the art of computer-aided drug design. The student will research and implement in computer programs new algorithms to improve the speed and accuracy of free energy calculations to optimise the potency of small molecules as ligands for proteins. This project is within the remit of the following EPSRC research areas: artificial intelligence technologies, computational and theoretical chemistry, chemical biology and biological chemistry, This project is aligned with EPSRC themes:Physical Sciences, Healthcare Technologies.