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Descripción

Recently developed DNA-based analogues of membrane proteins have advanced synthetic biology. A fundamental question is how hydrophilic nanostructures reside in the hydrophobic environment of the membrane. Here, we use multiscale molecular dynamics (MD) simulations to explore the structure, stability and dynamics of an archetypical DNA nanotube inserted via a ring of membrane anchors into a phospholipid bilayer. Coarse-grained MD reveals that the lipids reorganize locally to interact closely with the membrane-spanning section of the DNA tube. Steered simulations along the bilayer normal establish the metastable nature of the inserted pore, yielding a force profile with barriers for membrane exit due to the membrane anchors. Atomistic, equilibrium simulations at two salt concentrations confirm the close packing of lipid around of the stably inserted DNA pore and its cation selectivity, while revealing localized structural fluctuations. The wide-ranging and detailed insight informs the design of next-generation DNA pores for synthetic biology or biomedicine.

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UCL University College London Eprints  

Autor(es)

Maingi, V -  Burns, JR -  Uusitalo, JJ -  Howorka, S -  Marrink, SJ -  Sansom, MSP - 

Id.: 69787045

Versión: 1.0

Estado: Final

Tipo:  text - 

Palabras claveScience & Technology, Multidisciplinary Sciences, Science & Technology  -  Other Topics, MOLECULAR -  DYNAMICS, ION CHANNELS, FORCE -  FIELD, CARBON NANOTUBES, WATER PERMEATION, LIPID -  BILAYER, SIMULATIONS, PROTEINS, CONDUCTANCE, TRANSPORT - 

Tipo de recurso: Article  - 

Tipo de Interactividad: Expositivo

Nivel de Interactividad: muy bajo

Audiencia: Estudiante  -  Profesor  -  Autor  - 

Estructura: Atomic

Coste: no

Copyright: sí

: open

Formatos:  text - 

Requerimientos técnicos:  Browser: Any - 

Relación: [IsBasedOn] NATURE COMMUNICATIONS , 8 , Article 14784. (2017)

Fecha de contribución: 13-abr-2017

Contacto:

Localización:

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