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1. Martinez-Seara H, Róg T: Molecular dynamics simulations of lipid bilayers: simple recipe of how to do it. Methods Mol Biol; 2013;924:407-29
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  • [Source] The source of this record is MEDLINE®, a database of the U.S. National Library of Medicine.
  • [Title] Molecular dynamics simulations of lipid bilayers: simple recipe of how to do it.
  • Simulations based on molecular dynamics (MD) are an important tool in structural biology.
  • In the field of lipid membrane research, MD represents a major tool as it grant access to atomic level features of the membrane difficult to access by experimental means.
  • In this chapter we describe step by step how to simulate a membrane in silico.
  • The explanation comprehends from the initial set up of a membrane system to its analysis passing through the simulation itself.
  • Most of the tasks described here are performed using the Gromacs simulation suite, a widely used software for molecular modeling and simulations.
  • In the selected example the attention is focused on a single component lipid bilayer composed of DPPC, one of the most studied lipid species.
  • [MeSH-major] Lipid Bilayers / chemistry. Molecular Dynamics Simulation
  • [MeSH-minor] 1,2-Dipalmitoylphosphatidylcholine / chemistry. 1,2-Dipalmitoylphosphatidylcholine / metabolism. Cell Membrane / chemistry. Cell Membrane / metabolism. Deuterium / chemistry. Diffusion. Molecular Conformation. Reproducibility of Results. Rotation. Software

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  • (PMID = 23034757.001).
  • [ISSN] 1940-6029
  • [Journal-full-title] Methods in molecular biology (Clifton, N.J.)
  • [ISO-abbreviation] Methods Mol. Biol.
  • [Language] eng
  • [Publication-type] Journal Article; Research Support, Non-U.S. Gov't
  • [Publication-country] United States
  • [Chemical-registry-number] 0 / Lipid Bilayers; 2644-64-6 / 1,2-Dipalmitoylphosphatidylcholine; AR09D82C7G / Deuterium
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