IMR Press / FBL / Volume 14 / Issue 2 / DOI: 10.2741/3260

Frontiers in Bioscience-Landmark (FBL) is published by IMR Press from Volume 26 Issue 5 (2021). Previous articles were published by another publisher on a subscription basis, and they are hosted by IMR Press on as a courtesy and upon agreement with Frontiers in Bioscience.

Open Access Article
Structure and sequence determinants of aggregation investigated with molecular dynamics
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1 Dipartimento di Fisica Teorica, Universita' di Torino and INFN, Via P. Giuria 1, 10125 Torino, Italy
2 Istituto di Chimica del Riconoscimento Molecolare, CNR Via Mario Bianco 9, 20131 Milano, Italy
Academic Editor:Buyong Ma
Front. Biosci. (Landmark Ed) 2009, 14(2), 523–539;
Published: 1 January 2009
(This article belongs to the Special Issue Computaional studies of protein aggregation)

Spontaneous self-assembly and amyloid formation are a general property of many polypeptides and the information controlling these processes is encoded in the sequence. This determines the form and structural features of the interacting partners that regulate the properties of the final aggregates. Understanding the correlations between sequence, structure and dynamics in peptides and proteins at an atomistic level of resolution still represents one of the grand challenges of modern biological chemistry. In this context, computer simulations represent a valuable approach to understand recognition and spontaneous self-organization, processes that cannot be directly observed experimentally. Herein, we will discuss cases illustrating the extent to which simulations can be used to understand the self-organization properties of natural and designed amyloidogenic peptide sequences. The simulations provide evidence for the influence of specific interactions with well defined stereochemical constraints on fibril formation. The results from our and other groups suggest that simulations can be applied to detect the critical physico-chemical determinants of a certain process and can be helpful in the design of new chemical systems and experiments.

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