Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment-Reference-Cited by-同舟云学术

Thermodynamics and kinetics of the amyloid-β peptide revealed by Markov state models based on MD data in agreement with experiment

Published:2021 Issue:19 Volume:12 Page:6652-6669
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Paul Arghadwip¹²³⁴⁵,Samantray Suman¹²³⁴⁶^ORCID,Anteghini Marco¹²³⁴,Khaled Mohammed¹²³⁴^ORCID,Strodel Birgit¹²³⁴⁷^ORCID

Affiliation:

1. Institute of Biological Information Processing: Structural Biochemistry (IBI-7)

2. Forschungszentrum Jülich

3. 52428 Jülich

4. Germany

5. German Research School for Simulation Sciences

6. AICES Graduate School

7. Institute of Theoretical and Computational Chemistry, Heinrich Heine University Düsseldorf

Abstract

The convergence of MD simulations is tested using varying measures for the intrinsically disordered amyloid-β peptide (Aβ). Markov state models show that 20–30 μs of MD is needed to reliably reproduce the thermodynamics and kinetics of Aβ.

Funder

Bundesministerium für Bildung und Forschung

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/SC/D0SC04657D

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