Essex Research Group

Computational Simulation of Biomolecular Systems

Callum Ellis

My work is focused on using vibrational spectroscopy- specifically Raman spectroscopy, in combination with MD simulations in both polarisable and non-polarisable force fields in order to shed light on the mechanisms driving tau aggregation in Alzheimer's disease.

Through use of intrinsic vibrational probes, we hope to understand the impact of change in electric fields can cause vibrational frequency shift of the probe, and we can use those data to calibrate and validate simulations to reflect what is seen experimentally. If we can understand how solvent induced electric fields affect the vibrational frequency, we can then use this information to understand how the electric field induced by aggregation affects our vibrational probe in silico, and confirm this with experimental evidence.

This approach could in theory be applied to a range of pathologies and could provide a platform to test future molecules to disrupt the aggregation process.