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Shamim Shadfar (Ph.D. student)
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Centre for Theoretical Chemistry and Physics
Bob Tindall Bldg., NZ Institute for Advanced Study
Massey University (Albany Campus)
Private Bag 102904
North Shore MSC, Auckland
and Auckland University
Thomas Building, Bldg 110N, Level 2, Room 2012
3A Symonds Street
New Zealand
Email: Z.Shadfar@massey.ac.nz
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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
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Home & Research
Bowman Group