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Molecular Dynamics Simulations of Fluid Lipid MembranesBrandt, Erik G. January 2011 (has links)
Lipid molecules form thin biological membranes that envelop all living cells, and behave as two-dimensional liquid sheets immersed in bulk water. The interactions of such biomembranes with their environment lay the foundation of a plethora of biological processes rooted in the mesoscopic domain - length scales of 1-1000 nm and time scales of 1-1000 ns. Research in this intermediate regime has for a long time been out of reach for conventional experiments, but breakthroughs in computer simulation methods and scattering experimental techniques have made it possible to directly probe static and dynamic properties of biomembranes on these scales. Biomembranes are soft, with a relatively low energy cost of bending, and are thereby influenced by random, thermal fluctuations of individual molecules. Molecular dynamics simulations show how in-plane (density fluctuations) and out-of-plane (undulations) motions are intertwined in the bilayer in the mesoscopic domain. By novel methods, the fluctuation spectra of lipid bilayers can be calculated withdirect Fourier analysis. The interpretation of the fluctuation spectra reveals a picture where density fluctuations and undulations are most pronounced on different length scales, but coalesce in the mesoscopic regime. This analysis has significant consequences for comparison of simulation data to experiments. These new methods merge the molecular fluctuations on small wavelengths, with continuum fluctuations of the elastic membrane sheet on large wavelengths, allowing electron density profiles (EDP) and area per lipid to be extracted from simulations with high accuracy. Molecular dynamics simulations also provide insight on the small-wavelength dynamics of lipid membranes. Rapidly decaying density fluctuations can be described as propagating sound waves in the framework of linearized hydrodynamics, but there is a slow, dispersive, contribution that needs to be described by a stretched exponential over a broad range of length- and time scales - recent experiments suggest that this behavior can prevail even on micrometer length scales. The origin of this behavior is discussed in the context of fluctuations of the bilayer interface and the molecular structure of the bilayer itself. Connections to recent neutron scattering experiments are highlighted. / QC 20111014 / Modelling of biological membranes
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Anomalous cell sorting behavior in mixed monolayers discloses hidden system complexitiesHeine, Paul, Lippoldt, Jürgen, Reddy, Gudur Ashrith, Katira, Parag, Käs, Josef A. 28 April 2023 (has links)
In tissue development, wound healing and aberrant cancer progression cell–cell interactions drive
mixing and segregation of cellular composites. However, the exact nature of these interactions is
unsettled. Here we study the dynamics of packed, heterogeneous cellular systems using wound
closure experiments. In contrast to previous cell sorting experiments, we find non-universal
sorting behavior. For example, monolayer tissue composites with two distinct cell types that show
low and high neighbor exchange rates (i.e., MCF-10A & MDA-MB-231) produce segregated
domains of each cell type, contrary to conventional expectation that the construct should stay
jammed in its initial configuration. On the other hand, tissue compounds where both cell types
exhibit high neighbor exchange rates (i.e., MDA-MB-231 & MDA-MB-436) produce highly mixed
arrangements despite their differences in intercellular adhesion strength. The anomalies allude to a
complex multi-parameter space underlying these sorting dynamics, which remains elusive in
simpler systems and theories merely focusing on bulk properties. Using cell tracking data, velocity
profiles, neighborhood volatility, and computational modeling, we classify asymmetric interfacial
dynamics. We indicate certain understudied facets, such as the effects of cell death & division,
mechanical hindrance, active nematic behavior, and laminar & turbulent flow as their potential
drivers. Our findings suggest that further analysis and an update of theoretical models, to capture
the diverse range of active boundary dynamics which potentially influence self-organization, is
warranted.
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