This is a project which is currently making use of HPC facilities at Newcastle University. It is active.
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Accurate computer simulations of molecular dynamics and interactions are required for understanding the roles of biological molecules in human disease, and efficiently designing new medicines. The success or failure of computational predictions in the biomolecular simulation research field depend critically on the computational models, or force fields, that are used as an enabling technology to approximate structure-based molecular dynamics. This project investigates data-driven approaches to force field development and physics-based modelling for computer-aided drug design.