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- W3093346821 abstract "Computational determination of the equilibrium state of heterogeneous phospholipid mem-branes is a significant challenge. We wish to explore the rich phase diagram of these multi-component systems. However, the diffusion and mixing times in membranes are long com-pared to typical times of computer simulations. To speed up the relaxation times, advanced simulation methods are used. We evaluate the combination of enhanced sampling tech-niques such as MDAS (Molecular Dynamics with Alchemical Steps) and MC-MD (Monte Carlo with Molecular Dynamics) with a coarse-grained model of membranes (Martini) to re-duce the number of steps and force evaluations that are needed to reach equilibrium. We illustrate a significant gain compared to straightforward Molecular Dynamics of the Martini model by factors between three to ten. The combination is a useful tool to enhance the study of phase separation and the formation of domains in biological membranes." @default.
- W3093346821 created "2020-10-22" @default.
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- W3093346821 date "2020-10-13" @default.
- W3093346821 modified "2023-10-12" @default.
- W3093346821 title "Computer simulations of a heterogeneous membrane with enhanced sampling techniques" @default.
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- W3093346821 doi "https://doi.org/10.1063/5.0014176" @default.
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