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Tytuł:
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A continuum method for determining membrane protein insertion energies and the problem of charged residues.
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Autorzy:
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Choe S; Department of Biological Sciences, University of Pittsburgh, Pittsburgh, PA 15260, USA.
Hecht KA
Grabe M
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Źródło:
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The Journal of general physiology [J Gen Physiol] 2008 Jun; Vol. 131 (6), pp. 563-73. Date of Electronic Publication: 2008 May 12.
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Typ publikacji:
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Journal Article; Research Support, U.S. Gov't, Non-P.H.S.
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Język:
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English
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Imprint Name(s):
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Publication: New York, N.Y. : Rockefeller University Press
Original Publication: New York, N.Y. : Rockefeller Institute for Medical Research, c1918-
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MeSH Terms:
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Static Electricity*
Biophysics/*methods
Membrane Proteins/*metabolism
Protein Processing, Post-Translational/*physiology
Cell Membrane/chemistry ; Cell Membrane/metabolism ; Computer Simulation ; Elasticity ; Energy Transfer/physiology ; Extracellular Space ; Hydrophobic and Hydrophilic Interactions ; Lipid Bilayers/chemistry ; Lipid Bilayers/metabolism ; Membrane Fluidity/physiology ; Membrane Proteins/chemistry ; Models, Chemical ; Models, Molecular ; Protein Conformation ; Protein Transport/physiology ; Thermodynamics
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References:
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Substance Nomenclature:
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0 (Lipid Bilayers)
0 (Membrane Proteins)
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Entry Date(s):
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Date Created: 20080514 Date Completed: 20080722 Latest Revision: 20211020
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Update Code:
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20240104
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PubMed Central ID:
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PMC2391250
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DOI:
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10.1085/jgp.200809959
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PMID:
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18474636
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Continuum electrostatic approaches have been extremely successful at describing the charged nature of soluble proteins and how they interact with binding partners. However, it is unclear whether continuum methods can be used to quantitatively understand the energetics of membrane protein insertion and stability. Recent translation experiments suggest that the energy required to insert charged peptides into membranes is much smaller than predicted by present continuum theories. Atomistic simulations have pointed to bilayer inhomogeneity and membrane deformation around buried charged groups as two critical features that are neglected in simpler models. Here, we develop a fully continuum method that circumvents both of these shortcomings by using elasticity theory to determine the shape of the deformed membrane and then subsequently uses this shape to carry out continuum electrostatics calculations. Our method does an excellent job of quantitatively matching results from detailed molecular dynamics simulations at a tiny fraction of the computational cost. We expect that this method will be ideal for studying large membrane protein complexes.
Erratum in: J Gen Physiol. 2009 Jul;134(1):77.