### Session P39: Physics of Proteins IV: Folding, Dynamics and Function

8:00 AM–10:24 AM, Wednesday, March 23, 2011
Room: A124/127

Chair: Margaret Cheung, University of Houston

Abstract ID: BAPS.2011.MAR.P39.9

### Abstract: P39.00009 : Comparing potential copper chelation mechanisms in Parkinson's disease protein

9:36 AM–9:48 AM

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#### Authors:

Frisco Rose
(CHiPS/NCSU)

Miroslav Hodak
(CHiPS/NCSU)

Jerry Bernholc
(CHiPS/NCSU)

We have implemented the nudged elastic band (NEB) as a guided dynamics framework for our real-space multigrid method of DFT-based quantum simulations. This highly parallel approach resolves a minimum energy pathway (MEP) on the energy hypersurface by relaxing intermediates in a chain-of-states. As an initial application we present an investigation of chelating agents acting on copper ion bound to $\alpha$-synuclein, whose misfolding is implicated in Parkinson's disease (PD). Copper ions are known to act as highly effective misfolding agents in a-synuclein and are thus an important target in understanding PD. Furthermore, chelation therapy has shown promise in the treatment of Alzheimer's and other neuro-degenerative diseases with similar metal-correlated pathologies. At present, our candidate chelating agents include nicotine, curcumin and clioquinol. We examine their MEP activation barriers in the context of a PD onset mechanism to assess the viability of various chelators for PD remediation.

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.P39.9