An Analysis of Biomolecular Force Fields for Simulations of Polyglutamine in Solution.

ABSTRACT: Polyglutamine (polyQ) peptides are a useful model system for biophysical studies of protein folding and aggregation, both for their intriguing aggregation properties and their own relevance to human disease. The genetic expansion of a polyQ tract triggers the formation of amyloid aggregates associated with nine neurodegenerative diseases. Several clearly identifiable and separable factors, notably the length of the polyQ tract, influence the mechanism of aggregation, its associated kinetics, and the ensemble of structures formed. Atomistic simulations are well positioned to answer open questions regarding the thermodynamics and kinetics of polyQ folding and aggregation. The additional, explicit representation of water permits deeper investigation of the role of solvent dynamics, and it per

SUBMITTER: Fluitt AM 

PROVIDER: S-EPMC4564678 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature