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1. Elvati P, Violi A: Free energy calculation of permeant-membrane interactions using molecular dynamics simulations. Methods Mol Biol; 2012;926:189-202
Hazardous Substances Data Bank. BENZENE .

  • [Source] The source of this record is MEDLINE®, a database of the U.S. National Library of Medicine.
  • [Title] Free energy calculation of permeant-membrane interactions using molecular dynamics simulations.
  • Nanotoxicology, the science concerned with the safe use of nanotechnology and nanostructure design for biological applications, is a field of research that has recently received great attention, as a result of the rapid growth in nanotechnology.
  • Many nanostructures are of a scale and chemical composition similar to many biomolecular environments, and recent papers have reported evident toxicity of selected nanoparticles.
  • Molecular simulations can help develop a mechanistic understanding of how structural properties affect bioactivity.
  • In this chapter, we describe how to compute the free energy of interactions between cellular membranes and benzene, the main constituent of some toxic carbonaceous particles, with well-tempered metadynamics.
  • This algorithm reconstructs the free energy surface and accelerates rare events in a coarse-grained representation of the system.
  • [MeSH-major] Cell Membrane / metabolism. Molecular Dynamics Simulation
  • [MeSH-minor] Benzene / chemistry. Permeability. Phosphatidylcholines / chemistry. Thermodynamics. Time Factors

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  • (PMID = 22975966.001).
  • [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, U.S. Gov't, Non-P.H.S.
  • [Publication-country] United States
  • [Chemical-registry-number] 0 / Phosphatidylcholines; J64922108F / Benzene; TE895536Y5 / 1-palmitoyl-2-oleoylphosphatidylcholine
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