Shamim Shadfar
(PhD Student)
Centre for Theoretical Chemistry and Physics
Institute of Natural and Mathematical Sciences
Email: Z.Shadfar (at) massey.ac.nz

CURRENT AND FUTURE RESEARCH INTERESTS

Using molecular dynamics simulations to study the interaction of shape-shifter bullvalenes with cyclodextrin receptor molecules, characterising the binding modes of host-guest complexes (with Dr Thomas Fallon).

Development of a profiling method to determine the best binding mode of the complexes, and rapidly screen for binding orientations.

Alchemical free energy calculations; calculating binding free energies from molecular simulations for the complexes.