Thermodynamic Stability of Polar and Nonpolar Amyloid Fibrils

Authors

Farbod Mahmoudinobar, New Jersey Institute of Technology
Jennifer M. Urban, University of Rochester
Zhaoqian Su, Albert Einstein College of Medicine
Bradley L. Nilsson, University of Rochester
Cristiano L. Dias, New Jersey Institute of Technology

Document Type

Article

Publication Date

6-11-2019

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.

Identifier

85066888976 (Scopus)

Publication Title

Journal of Chemical Theory and Computation

External Full Text Location

https://doi.org/10.1021/acs.jctc.9b00145

e-ISSN

15499626

ISSN

15499618

PubMed ID

31038946

First Page

3868

Last Page

3874

Issue

6

Volume

15

Recommended Citation

Mahmoudinobar, Farbod; Urban, Jennifer M.; Su, Zhaoqian; Nilsson, Bradley L.; and Dias, Cristiano L., "Thermodynamic Stability of Polar and Nonpolar Amyloid Fibrils" (2019). Faculty Publications. 7524.
https://digitalcommons.njit.edu/fac_pubs/7524