Lipid Membrane Structure and Dynamics Studied by All-Atom Molecular Dynamics Simulations of Hydrated Phospholipid Bilayers |
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Authors: | Terry R Stouch |
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Institution: | Bristol-Myers Squibb Pharmaceutical Research Institute , P.O. Box 4000, Princeton, NJ, 08543-4000, USA |
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Abstract: | Abstract The structure and dynamics of phosphatidylcholine bilayers are examined by reviewing the results of several nanoseconds of molecular dynamics simulations on a number of bilayer and monolayer models. The lengths of these simulations, the longest single one of which was 2 nanoseconds, were sufficiently long to effectively sample many of the longer-scale motions governing the behaviour of biomembranes. These simulations reproduce many experimental observables well and provide a degree of resolution currently unavailable experimentally. |
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Keywords: | Molecular dynamics simulations lipids lipid bilayers membranes biomembranes |
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