a condensation-ordering mechanism in nanoparticle-catalyzed peptide aggregationcondensation-ordering机制在nanoparticle-catalyzed肽聚合.pdfVIP

A Condensation-Ordering Mechanism in Nanoparticle- Catalyzed Peptide Aggregation 1 2 3 Stefan Auer *, Antonio Trovato , Michele Vendruscolo ´ 1 Centre for Self Organising Molecular Systems, University of Leeds, Leeds, United Kingdom, 2 Dipartimento di Fisica, Universita di Padova, CNISM and INFN, Padova, Italy, 3 Department of Chemistry, University of Cambridge, Cambridge, United Kingdom Abstract Nanoparticles introduced in living cells are capable of strongly promoting the aggregation of peptides and proteins. We use here molecular dynamics simulations to characterise in detail the process by which nanoparticle surfaces catalyse the self- assembly of peptides into fibrillar structures. The simulation of a system of hundreds of peptides over the millisecond timescale enables us to show that the mechanism of aggregation involves a first phase in which small structurally disordered oligomers assemble onto the nanoparticle and a second phase in which they evolve into highly ordered b-sheets as their size increases. Citation: Auer S, Trovato A, Vendruscolo M (2009) A Condensation-Ordering Mechanism in Nanoparticle-Catalyzed Peptide Aggregation. PLoS Comput Biol 5(8): e1000458. doi:10.1371/journal.pcbi.1000458 Editor: Gerhard Hummer, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, United States of America Received January 23, 2009; Accepted July 7, 2009; Published August 14, 2009 Copyright: 2009 Auer et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License,