Thermodynamic Stability of Polar and Nonpolar Amyloid Fibrils

Farbod Mahmoudinobar, Jennifer M. Urban, Zhaoqian Su, Bradley L. Nilsson, Cristiano L. Dias

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Thermodynamic stabilities of amyloid fibrils remain mostly unknown due to experimental challenges. Here, we combine enhanced sampling methods to simulate all-atom models in explicit water in order to study the stability of nonpolar (Aβ16-21) and polar (IAPP28-33) fibrils. We find that the nonpolar fibril becomes more stable with increasing temperature, and its stability is dominated by entropy. In contrast, the polar fibril becomes less stable with increasing temperature, while it is stabilized by enthalpy. Our results show that the nature of side chains in the dry core of amyloid fibrils plays a dominant role in accounting for their thermodynamic stability.

Original languageEnglish (US)
Pages (from-to)3868-3874
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume15
Issue number6
DOIs
StatePublished - Jun 11 2019

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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