Computational modelling of ion channel biophysics

1. Computational modelling of ion channel biophysics • Ranjit Vijayan, University of Oxford • Studying the fundamental principles of neuro- transmitter receptor molecules.  Understanding the behaviour of these molecules is critical in designing therapies for a range of neurological disorders e.g. Alzheimer's disease, Parkinson's disease and epilepsy. • Makes extensive use of the NGS clusters to perform rigorous molecular dynamics simulations and free energy calculations to look at the energetics of physiological processes like ligand and ion binding. • Using a range of computational techniques on the NGS, Ranjit identified the precise location of modulatory ion binding sites in a class of neurotransmitter receptor called ionotropic glutamate receptors which had puzzled experimentalists for years. • “The NGS has been an immense help to me. I can honestly say that without the NGS I would probably not have been able to complete my PhD on time.”