Influence of pH and sequence in peptide aggregation via molecular simulation
Biological Physics
2015-12-10 v1 Biomolecules
Abstract
We employ a recently developed coarse-grained model for peptides and proteins where the effect of pH is automatically included. We explore the effect of pH in the aggregation process of the amyloidogenic peptide KTVIIE and two related sequences, using three different pH environments. Simulations using large systems (24 peptides chains per box) allow us to correctly account for the formation of realistic peptide aggregates. We evaluate the thermodynamic and kinetic implications of changes in sequence and pH upon peptide aggregation, and we discuss how a minimalistic coarse-grained model can account for these details.
Cite
@article{arxiv.1508.03093,
title = {Influence of pH and sequence in peptide aggregation via molecular simulation},
author = {Marta Enciso and Christof Schuette and Luigi Delle Site},
journal= {arXiv preprint arXiv:1508.03093},
year = {2015}
}
Comments
21 pages, 4 figures