Elmore, Donald E. and Dougherty, Dennis A. (2003) Investigating Lipid Composition Effects on the Mechanosensitive Channel of Large Conductance (MscL) Using Molecular Dynamics Simulations. Biophysical Journal, 85 (3). pp. 1512-1524. ISSN 0006-3495. PMCID PMC1303328. doi:10.1016/s0006-3495(03)74584-6. https://resolver.caltech.edu/CaltechAUTHORS:20200427-120038684
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Abstract
Previous experimental work has shown that the functional properties of the mechanosensitive channel of large conductance (MscL) are affected by variations in lipid composition. Here, we utilize molecular dynamics simulations of Mycobacterium tuberculosis MscL to investigate such lipid composition effects on a molecular level. In particular, two sets of simulations were performed. In the first, trajectories using lipids with different headgroups (phosphatidylcholine and phosphatidylethanolamine) were compared. Protein-lipid interactions were clearly altered by the headgroup changes, leading to conformational differences in the C-terminal region of M. tuberculosis MscL. In the second set of simulations, lipid tails were gradually shortened, thinning the membrane over a molecular dynamics trajectory. These simulations showed evidence of hydrophobic matching between MscL and the lipid membrane, as previously proposed. For all simulations, protein-lipid interaction energies in the second transmembrane region were correlated to mutagenic data, emphasizing the importance of lipid interactions for proper MscL function.
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Additional Information: | © 2003 The Biophysical Society. Published by Elsevier Inc. Received 20 January 2003, Accepted 21 April 2003, Available online 6 January 2009. We are grateful to Joshua Maurer and the rest of the Dougherty Group for their thoughtful comments and suggestions, as well as to Prof. Henry Lester, Prof. Douglas Rees, and Dr. Gerd Kochendoerfer for additional discussions. A preequilibrated POPE membrane was generously made available by Prof. D. P. Tieleman. This work was supported by National Institutes of Health program project grant GM62532. | |||||||||
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Issue or Number: | 3 | |||||||||
PubMed Central ID: | PMC1303328 | |||||||||
DOI: | 10.1016/s0006-3495(03)74584-6 | |||||||||
Record Number: | CaltechAUTHORS:20200427-120038684 | |||||||||
Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20200427-120038684 | |||||||||
Official Citation: | Donald E. Elmore, Dennis A. Dougherty, Investigating Lipid Composition Effects on the Mechanosensitive Channel of Large Conductance (MscL) Using Molecular Dynamics Simulations, Biophysical Journal, Volume 85, Issue 3, 2003, Pages 1512-1524, ISSN 0006-3495, https://doi.org/10.1016/S0006-3495(03)74584-6. (http://www.sciencedirect.com/science/article/pii/S0006349503745846) | |||||||||
Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
ID Code: | 102800 | |||||||||
Collection: | CaltechAUTHORS | |||||||||
Deposited By: | Tony Diaz | |||||||||
Deposited On: | 27 Apr 2020 19:57 | |||||||||
Last Modified: | 16 Nov 2021 18:15 |
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