Computational Modelling of GPCRs
G-protein coupled receptors (GPCRs) are important pharmaceutical targets that are estimated to be the target for between 30 and 50% of current pharmaceuticals. Although the general features of ligand binding to GPCRs is relatively well understood, much remains to be discovered about the precise mechanism of action of the proteins and the pathways of ligand binding. This project will use molecular dynamics simulation running on high-performance computers combined with advanced modelling methods, such as the use of Markov State models, to investigate the binding of drugs to GPCRs and the dynamic behaviour of the proteins themselves. The information obtained through these studies will advance our understanding of GPCR function and inform GPCR drug design.
Molecular Dynamics, High Performance Computing, Markov Models
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