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Multiscale simulations of the antimicrobial peptide maculatin 1.1: water permeation through disordered aggregates.

Abstract:

The antimicrobial peptide maculatin 1.1 (M1.1) is an amphipathic α-helix that permeabilizes lipid bilayers. In coarse-grained molecular dynamics (CG MD) simulations, M1.1 has previously been shown to form membrane-spanning aggregates in DPPC bilayers. In this study, a simple multiscale methodology has been applied to allow sampling of important regions of the free energy surface at higher resolution. Thus, by back-converting the CG configurations to atomistic representations, it is shown that...

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Publication status:
Published

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Publisher copy:
10.1021/jp212358y

Authors


Parton, DL More by this author
Akhmatskaya, EV More by this author
Sansom, MS More by this author
Journal:
The journal of physical chemistry. B
Volume:
116
Issue:
29
Pages:
8485-8493
Publication date:
2012-07-05
DOI:
EISSN:
1520-5207
ISSN:
1520-6106
URN:
uuid:599f144d-fb3f-481c-98ef-5dc5e32cea64
Source identifiers:
350311
Local pid:
pubs:350311

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