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Time Scales of Lipid Dynamics and Molecular Dynamics

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Biological Membranes

Abstract

It is finally possible to carry out a molecular dynamics (MD) computer simulation of a protein or peptide in a lipid bilayer. Simulation programs with reasonable potential energy parameters are readily available, computer workstations are affordable, and plausible initial conditions can be constructed by combining the polypeptide with lipid configurations taken from simulations of pure lipid bilayers. Clearly, there are many questions to ask. Does the protein somehow order the nearby lipids or perturb the water structure at the head-group/solution interface? If the membrane contains a mixture of lipids, do some selectively condense around the protein? What are the lateral diffusion constants and isomerization rates for the lipids and protein, and are they perturbed from the pure state? These sorts of effects might be important to the protein’s function, or they might modulate the rate that substrates pass through the bilayer. They could change the interfacial tension, making it easier for the membrane to bend or even fuse with another. A peptide with potential drug applications might disrupt the bilayer, aggregate to form channels, or bind to a membrane protein.

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Authors
  1. Richard W. Pastor
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  2. Scott E. Feller
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Editor information

Editors and Affiliations

  1. Department of Chemistry, Pennsylvania State University, 152 Davey Laboratory, 16802, University Park, PA, USA

    Kenneth M. Merz Jr.

  2. Groupe de Recherche en Transport Membranaire (GRTM) Départements de physique et de chimie, Université de Montréal, C.P. 6128, succ. Centre-Ville, Montréal, Québec, Canada, H3C 3J7

    Benoît Roux

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© 1996 Birkhäuser Boston

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Pastor, R.W., Feller, S.E. (1996). Time Scales of Lipid Dynamics and Molecular Dynamics. In: Merz, K.M., Roux, B. (eds) Biological Membranes. Birkhäuser Boston. https://doi.org/10.1007/978-1-4684-8580-6_1

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  • DOI: https://doi.org/10.1007/978-1-4684-8580-6_1

  • Publisher Name: Birkhäuser Boston

  • Print ISBN: 978-1-4684-8582-0

  • Online ISBN: 978-1-4684-8580-6

  • eBook Packages: Springer Book Archive

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