Mechanical properties of surfactant bilayer membranes from atomistic and coarse-grained molecular dynamics simulations

E.S. Boek, J.T. Padding, W.K. Otter, den, W.J. Briels

    Research output: Contribution to journalArticleAcademicpeer-review

    29 Citations (Scopus)

    Abstract

    We use simulations to predict the stability and mechanical properties of two amphiphilic bilayer membranes. We carry out atomistic MD simulations and investigate whether it is possible to use an existing coarse-grained (CG) surfactant model to map the membrane properties. We find that certain membranes can be represented well by the CG model, whereas others cannot. Atomistic MD simulations of the erucate membrane yield a headgroup area per surfactant a 0 of 0.26 nm2, an elastic modulus KA of 1.7 N/m, and a bending rigidity ¿ of 5 kBT. We find that the CG model, with the right choice for the size and potential well depth of the head, correctly reproduces a0, ¿, as well as the fluctuation spectrum over the whole range of q values. Atomistic MD simulations of EHAC, on the other hand, suggest that this membrane is unstable. This is indicated by the fact that ¿ is of the order of kBT, which means that the interface is extremely flexible and diffuse, and KA is close to zero, which means that the surface tension is zero. We argue that the CG model can be used if the headgroups are uncharged, dipolar, or effectively dipolar due to headgroup charge screening induced by counterion condensation. © 2005 American Chemical Society.
    Original languageEnglish
    Pages (from-to)19851-19858
    JournalJournal of Physical Chemistry B
    Volume109
    Issue number42
    DOIs
    Publication statusPublished - 2005

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    Molecular dynamics
    Surface active agents
    Membranes
    Mechanical properties
    Computer simulation
    Rigidity
    Surface tension
    Condensation
    Screening
    Elastic moduli

    Cite this

    Boek, E.S. ; Padding, J.T. ; Otter, den, W.K. ; Briels, W.J. / Mechanical properties of surfactant bilayer membranes from atomistic and coarse-grained molecular dynamics simulations. In: Journal of Physical Chemistry B. 2005 ; Vol. 109, No. 42. pp. 19851-19858.
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    title = "Mechanical properties of surfactant bilayer membranes from atomistic and coarse-grained molecular dynamics simulations",
    abstract = "We use simulations to predict the stability and mechanical properties of two amphiphilic bilayer membranes. We carry out atomistic MD simulations and investigate whether it is possible to use an existing coarse-grained (CG) surfactant model to map the membrane properties. We find that certain membranes can be represented well by the CG model, whereas others cannot. Atomistic MD simulations of the erucate membrane yield a headgroup area per surfactant a 0 of 0.26 nm2, an elastic modulus KA of 1.7 N/m, and a bending rigidity ¿ of 5 kBT. We find that the CG model, with the right choice for the size and potential well depth of the head, correctly reproduces a0, ¿, as well as the fluctuation spectrum over the whole range of q values. Atomistic MD simulations of EHAC, on the other hand, suggest that this membrane is unstable. This is indicated by the fact that ¿ is of the order of kBT, which means that the interface is extremely flexible and diffuse, and KA is close to zero, which means that the surface tension is zero. We argue that the CG model can be used if the headgroups are uncharged, dipolar, or effectively dipolar due to headgroup charge screening induced by counterion condensation. {\circledC} 2005 American Chemical Society.",
    author = "E.S. Boek and J.T. Padding and {Otter, den}, W.K. and W.J. Briels",
    year = "2005",
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    Mechanical properties of surfactant bilayer membranes from atomistic and coarse-grained molecular dynamics simulations. / Boek, E.S.; Padding, J.T.; Otter, den, W.K.; Briels, W.J.

    In: Journal of Physical Chemistry B, Vol. 109, No. 42, 2005, p. 19851-19858.

    Research output: Contribution to journalArticleAcademicpeer-review

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    T1 - Mechanical properties of surfactant bilayer membranes from atomistic and coarse-grained molecular dynamics simulations

    AU - Boek, E.S.

    AU - Padding, J.T.

    AU - Otter, den, W.K.

    AU - Briels, W.J.

    PY - 2005

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    N2 - We use simulations to predict the stability and mechanical properties of two amphiphilic bilayer membranes. We carry out atomistic MD simulations and investigate whether it is possible to use an existing coarse-grained (CG) surfactant model to map the membrane properties. We find that certain membranes can be represented well by the CG model, whereas others cannot. Atomistic MD simulations of the erucate membrane yield a headgroup area per surfactant a 0 of 0.26 nm2, an elastic modulus KA of 1.7 N/m, and a bending rigidity ¿ of 5 kBT. We find that the CG model, with the right choice for the size and potential well depth of the head, correctly reproduces a0, ¿, as well as the fluctuation spectrum over the whole range of q values. Atomistic MD simulations of EHAC, on the other hand, suggest that this membrane is unstable. This is indicated by the fact that ¿ is of the order of kBT, which means that the interface is extremely flexible and diffuse, and KA is close to zero, which means that the surface tension is zero. We argue that the CG model can be used if the headgroups are uncharged, dipolar, or effectively dipolar due to headgroup charge screening induced by counterion condensation. © 2005 American Chemical Society.

    AB - We use simulations to predict the stability and mechanical properties of two amphiphilic bilayer membranes. We carry out atomistic MD simulations and investigate whether it is possible to use an existing coarse-grained (CG) surfactant model to map the membrane properties. We find that certain membranes can be represented well by the CG model, whereas others cannot. Atomistic MD simulations of the erucate membrane yield a headgroup area per surfactant a 0 of 0.26 nm2, an elastic modulus KA of 1.7 N/m, and a bending rigidity ¿ of 5 kBT. We find that the CG model, with the right choice for the size and potential well depth of the head, correctly reproduces a0, ¿, as well as the fluctuation spectrum over the whole range of q values. Atomistic MD simulations of EHAC, on the other hand, suggest that this membrane is unstable. This is indicated by the fact that ¿ is of the order of kBT, which means that the interface is extremely flexible and diffuse, and KA is close to zero, which means that the surface tension is zero. We argue that the CG model can be used if the headgroups are uncharged, dipolar, or effectively dipolar due to headgroup charge screening induced by counterion condensation. © 2005 American Chemical Society.

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