Part 1 - Designing OLEDs with DFT calculations
Determining applicability of CutTMePA and CutTmPyPB for the HTL/ETL layers of an OLED. The ORCA tool in NanoHub was used to calculate energy values for various parts of the molecules and then VMD was used to plot and visualise the HOMO/LUMO orbitals.

Part 2 - Simulations of alpha-protein stretching
An investigation into an alpha-helical segment taken from the 2B part of the vimentin intermediate filament [IF] dimer.
SMD and VMD were used to apply and visualise, a virtual spring at one end of the alpha-helical segment while the other end fixed.

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