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- W1989646510 abstract "We have developed of a novel algorithm to determine both bending rigidity and membrane structure from molecular dynamics simulations of lipid vesicles. Using Spherical Harmonics (SH) analysis, we decompose the membrane fluctuations into a series of SH coefficients. These coefficients are used to construct the undulation power spectrum describing the intensity of undulations as a function of arc-length, similar to the method described by Brandt et al. 2011 for flat membrane geometries. The low wavenumber (large arc length) undulation modes provide a link to the continuum theory representation of membrane deformation, allowing us to extract bending rigidity. Furthermore, by applying a two-dimensional low-pass spatial filter to the SH coefficients (adapting a method developed by our group for flat-patch undulating bilayers, Braun et al. 2011), we can reconstruct the spherical undulating reference surface and extract accurate structural parameters for the lipid bilayer (e.g. membrane thickness and area-per-lipid). These new tools will be broadly useful for accurate analysis of future simulations investigating the effect of membrane insertions (such a as cholesterol or proteins) on vesicle structure and mechanics." @default.
- W1989646510 created "2016-06-24" @default.
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- W1989646510 date "2014-01-01" @default.
- W1989646510 modified "2023-09-30" @default.
- W1989646510 title "Extracting Structural and Mechanical Properties of Lipid Vesicles from Molecular Dynamics Simulations" @default.
- W1989646510 doi "https://doi.org/10.1016/j.bpj.2013.11.3915" @default.
- W1989646510 hasPublicationYear "2014" @default.
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