Abstract
Protein aggregation is a cause or associated symptom of a number of neurodegenerative diseases including Alzheimer’s, Parkinson’s, Huntington’s, and the prion diseases. In this chapter we review recent efforts by others and by ourselves to simulate the aggregation of proteins into both amorphous aggregates (inclusion bodies) and ordered aggregates (fibrils). Since protein aggregation occurs on long timescales and involves many proteins, the detailed all-atom approaches that are often used to simulate the folding of isolated proteins are not entirely suitable for studying aggregation because they are too computationally intensive. Instead, a variety of simulation approaches, with concomitant compromises in system size or level of realism, are being used.
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Hall, C.K., Nguyen, H.D., Marchut, A.J., Wagoner, V. (2006). Simulations of Protein Aggregation. In: Misbehaving Proteins. Springer, New York, NY. https://doi.org/10.1007/978-0-387-36063-8_3
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