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All-atom simulations and free-energy calculations of coiled-coil peptides with lipid bilayers: binding strength, structural transition, and effect on lipid dynamics

Peptides E and K, which are synthetic coiled-coil peptides for membrane fusion, were simulated with lipid bilayers composed of lipids and cholesterols at different ratios using all-atom models. We first calculated free energies of binding from umbrella sampling simulations, showing that both E and K...

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Dettagli Bibliografici
Pubblicato in:Sci Rep
Autori principali: Woo, Sun Young, Lee, Hwankyu
Natura: Artigo
Lingua:Inglês
Pubblicazione: Nature Publishing Group 2016
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC4772085/
https://ncbi.nlm.nih.gov/pubmed/26926570
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/srep22299
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