Studying the Early Stages of Protein Aggregation Using Replica Exchange Molecular Dynamics Simulations.
The simulation of protein aggregation poses several computational challenges due to the disparate time and lengths scales that are involved. This chapter focuses on the use of atomistically detailed simulations to probe the initial steps of aggregation, with an emphasis on the Tau peptide as a model system, run under a replica exchange molecular dynamics protocol.
['Shea|Joan-Emma|JE|', 'Levine|Zachary A|ZA|']
D016229:Amyloid beta-Peptides D006801:Humans D056004:Molecular Dynamics Simulation D066263:Protein Aggregation, Pathological D011487:Protein Conformation D013696:Temperature D013816:Thermodynamics
Protein aggregation Replica exchange molecular dynamics Molecular dynamics simulations Alzheimer’s disease Amyloid fibrils Intrinsically disordered proteins Protein folding Tau protein