Exploring the Phase Space of Alpha-Synuclein with Replica Exchange Simulations
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| Publication date | 27-01-2015 |
| Journal | Biophysical Journal |
| Volume | Issue number | 108 | 2, suppl. 1 |
| Pages (from-to) | 63A |
| Number of pages | 1 |
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| Abstract | α-Synuclein (AS) is a intrinsically disordered protein involved in the pathogenesis of Parkinson's disease, which is known to form toxic aggregates as well as fibrils. From a computational point of view, it represents a challenging system, as the protein can be found in multiple conformers, separated by many high free energy barriers. To overcome these barriers, we conducted replica exchange molecular dynamics. Using the Amber force field in implicit solvent for the AS monomer, we find transitions between states with both alpha helix, beta sheet and disordered structure. |
| Document type | Meeting Abstract |
| Language | English |
| Published at | https://doi.org/10.1016/j.bpj.2014.11.377 |
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Exploring the Phase Space
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