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All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields.

ABSTRACT: This communication reports the first example of spontaneous lipid bilayer formation in unbiased all-atom molecular dynamics (MD) simulations. Using two different lipid force fields we show simulations started from random mixtures of lipids and water in which four different types of phospholipids self-assemble into organized bilayers in under 1 microsecond.

SUBMITTER: Skjevik AA 

PROVIDER: S-EPMC5084445 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature

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All-atom lipid bilayer self-assembly with the AMBER and CHARMM lipid force fields.

Skjevik Åge A ÅA   Madej Benjamin D BD   Dickson Callum J CJ   Teigen Knut K   Walker Ross C RC   Gould Ian R IR  

Chemical communications (Cambridge, England) 20150301 21

This communication reports the first example of spontaneous lipid bilayer formation in unbiased all-atom molecular dynamics (MD) simulations. Using two different lipid force fields we show simulations started from random mixtures of lipids and water in which four different types of phospholipids self-assemble into organized bilayers in under 1 microsecond. ...[more]

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