Simulations of Protein Aggregation: Insights from Atomistic and Coarse-Grained Models.
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.
Department of Chemistry and Biochemistry and Department of Physics, University of California, Santa Barbara, California 93106-9510, United States.
Alex
A
Morriss-Andrews
Department of Chemistry and Biochemistry and Department of Physics, University of California, Santa Barbara, California 93106-9510, United States.
Joan-Emma
JE
Shea