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• W2000215338 abstract "A multiscale method is presented to bridge between the atomistic and mesoscopic membrane systems. The atomistic model in this case is the united atom dimyristoylphosphatidylcholine membrane system, although the method is completely general. Atomistic molecular dynamics provides the expansion modulus which is used to parametrize a mesoscopic elastic membrane model. The resulting elastic membrane model, including explicit mesoscopic solvent, shows appropriate static and dynamic undulation behaviors. Large membranes of approximately 100 nm in length can then be easily simulated using the mesoscopic membrane system. The critical feedback from the mesoscopic system back down to the atomistic-scale system is accomplished by bridging the stress (or surface tension) of a small region in the mesoscopic membrane to the corresponding atomistic membrane system. Because of long length-scale modes of membranes such as undulation and buckling, the local tension responds differently from the frame tension, when subjected to external perturbations. The effect of these membrane modes is shown for the stress response of a local membrane region and therefore the atomistic membrane system. In addition, certain equilibrium static and dynamic properties of stand-alone and multiscale coupled systems are presented for several different membrane sizes. Although static properties such as two-dimensional pair-correlation function and order parameters show no noticeable discrepancy for the different systems, lipid self-diffusion and the rotational relaxation of lipid dipoles have a strong dependence on the membrane size (or long-wavelength membrane motions), which is properly modeled by the present multiscale method." @default.
• W2000215338 created "2016-06-24" @default.
• W2000215338 creator A5007778960 @default.
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• W2000215338 date "2005-06-22" @default.
• W2000215338 modified "2023-09-25" @default.
• W2000215338 title "Multiscale coupling of mesoscopic- and atomistic-level lipid bilayer simulations" @default.
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• W2000215338 doi "https://doi.org/10.1063/1.1931651" @default.
• W2000215338 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16035802" @default.
• W2000215338 hasPublicationYear "2005" @default.
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