Understanding and modelling the interactions of peptides with membranes: from partitioning to self-assembly

Charles H. Chen, Marcelo CR Melo, Nils Berglund, Ayesha Khan, César de la Fuente, Jakob P. Ulmschneider, Martin B. Ulmschneider

Research output: Contribution to journalReview articlepeer-review

29 Citations (Scopus)


Atomic detail simulations are starting to reveal how flexible polypeptides interact with fluid lipid bilayers. These insights are transforming our understanding of one of the fundamental processes in biology: membrane protein folding and assembly. Advanced molecular dynamics (MD) simulation techniques enable accurate prediction of protein structure, folding pathways and assembly in microsecond-timescales. Such simulations show how membrane-active peptides self-assemble in cell membranes, revealing their binding, folding, insertion, and aggregation, while at the same time providing atomic resolution details of peptide–lipid interactions. Essential to the impact of simulations are experimental approaches that enable calibration and validation of the computational models and techniques. In this review, we summarize the current development of applying unbiased atomic detail MD simulations and the relation to experimental techniques, to study peptide folding and provide our perspective of the field.

Original languageEnglish
Pages (from-to)160-166
Number of pages7
JournalCurrent Opinion in Structural Biology
Publication statusPublished - 1 Apr 2020


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