Contribution to a book

FZJ-2026-03327

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png All-atom MD simulations of amyloid–membrane interactions: Setup, execution, and analysis

Bundschuh, B. F.FZJ* ; Kley, F. ; Fatafta, H. ; Strodel, B. (Corresponding author)FZJ*

2026
Elsevier New York, NY [u.a.]

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Please use a persistent id in citations: doi:10.1016/bs.mie.2026.01.031

Abstract: Protein–membrane interactions are increasingly recognized as key factors in amyloid-related pathologies, where amyloid proteins associate with lipid bilayers in ways that influence aggregation pathways and cytotoxic effects. Molecular dynamics (MD) simulations have become essential tools for investigating the molecular mechanisms underlying these interactions. This chapter presents advanced methodologies for simulating amyloid–membrane systems, using a hexameric amyloid-β peptide barrel inserted into a neuronal membrane as an example, and provides practical guidance for system setup, simulation execution, and trajectory analysis.

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Contributing Institute(s):

1. Strukturbiochemie (IBI-7)

Research Program(s):

1. 5241 - Molecular Information Processing in Cellular Systems (POF4-524) (POF4-524)

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Database coverage:
; SCOPUS

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