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      The bending rigidity of an amphiphilic bilayer from equilibrium and nonequilibrium molecular dynamics

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      The Journal of Chemical Physics

      AIP Publishing

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          Free energy from constrained molecular dynamics

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            Mesoscopic undulations and thickness fluctuations in lipid bilayers from molecular dynamics simulations.

            Molecular dynamics simulations of fully hydrated Dipalmitoylphosphatidylcholine bilayers, extending temporal and spatial scales by almost one order of magnitude, are presented. The present work reaches system sizes of 1024 lipids and times 10-60 ns. The simulations uncover significant dynamics and fluctuations on scales of several nanoseconds, and enable direct observation and spectral decomposition of both undulatory and thickness fluctuation modes. Although the former modes are strongly damped, the latter exhibit signs of oscillatory behavior. From this, it has been possible to calculate mesoscopic continuum properties in good agreement with experimental values. A bending modulus of 4 x 10(-20) J, bilayer area compressibility of 250-300 mN/m, and mode relaxation times in the nanosecond range are obtained. The theory of undulatory motions is revised and further extended to cover thickness fluctuations. Finally, it is proposed that thickness fluctuations is the explanation to the observed system-size dependence of equilibrium-projected area per lipid.
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              Computer simulations of bilayer membranes: Self-assembly and interfacial tension

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                Author and article information

                Journal
                The Journal of Chemical Physics
                The Journal of Chemical Physics
                AIP Publishing
                0021-9606
                1089-7690
                March 08 2003
                March 08 2003
                : 118
                : 10
                : 4712-4720
                Article
                10.1063/1.1543941
                f411db33-991a-4dcf-a6ef-0fe40779d08f
                © 2003
                Product

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