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Title: Influence of pH and sequence in peptide aggregation via molecular simulation

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 describe 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.
Authors:
 [1] ;  [2] ;  [3] ;  [2]
  1. Department of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Melbourne (Australia)
  2. Institute for Mathematics, Freie Universität Berlin, Berlin (Germany)
  3. (Germany)
Publication Date:
OSTI Identifier:
22493376
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 24; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AGGLOMERATION; AMINO ACID SEQUENCE; GRAIN SIZE; MATHEMATICAL MODELS; PEPTIDES; PH VALUE; THERMODYNAMICS