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. 2014 Jun 5;5(11):1899-908.
doi: 10.1021/jz5006847. Epub 2014 May 19.

Simulations of Protein Aggregation: Insights from Atomistic and Coarse-Grained Models

Alex Morriss-Andrews  1 , Joan-Emma Shea  1
Affiliations

Simulations of Protein Aggregation: Insights from Atomistic and Coarse-Grained Models

Alex Morriss-Andrews et al. J Phys Chem Lett. .

Abstract

This Perspective highlights recent computational approaches to protein aggregation, from coarse-grained models to atomistic simulations, using the islet amyloid polypeptide (IAPP) as a case study. We review salient open questions where simulations can make an impact, discuss the successes and challenges met by simulations, and explore new directions.

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