ArticleBiophysical journal2001
Molecular dynamics simulations of wild-type and mutant forms of the Mycobacterium tuberculosis MscL channel.
Article in Biophysical journal, 2001. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 33 papers.
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Who cites it
33 citing papers in PubMed.
- Design and synthesis of novel main protease inhibitors of COVID-19: quinoxalino[2,1-RSC advances · 2024Article
- Decisive structural elements in water and ion permeation through mechanosensitive channels of large conductance: insights from molecular dynamics simulation.RSC advances · 2022Article
- Datasets comprising the quality validations of simulated protein-ligand complexes and SYBYL docking scores of bioactive natural compounds as inhibitors ofData in brief · 2022Article
- Characterization of Lipid-Protein Interactions and Lipid-Mediated Modulation of Membrane Protein Function through Molecular Simulation.Chemical reviews · 2019Review
- High-Throughput Simulations Reveal Membrane-Mediated Effects of Alcohols on MscL Gating.Journal of the American Chemical Society · 2017Article
- Human Aquaporin-4 and Molecular Modeling: Historical Perspective and View to the Future.International journal of molecular sciences · 2016Review
- Molecular dynamics study on protein-water interplay in the mechanogating of the bacterial mechanosensitive channel MscL.European biophysics journal : EBJ · 2015Article
- The power of coarse graining in biomolecular simulations.Wiley interdisciplinary reviews. Computational molecular science · 2014Article
- Modeling and simulation of ion channels.Chemical reviews · 2012Review
- Structural investigation of MscL gating using experimental data and coarse grained MD simulations.PLoS computational biology · 2012Article
- Mechanosensitive channels: what can they do and how do they do it?Structure (London, England : 1993) · 2011Review
- Defining the role of the tension sensor in the mechanosensitive channel of small conductance.Biophysical journal · 2011Article
- Mechanosensitivity of ion channels based on protein-lipid interactions.Journal of the Royal Society, Interface · 2010Review
- Conserved motifs in mechanosensitive channels MscL and MscS.European biophysics journal : EBJ · 2009Article
- Ion channels in microbes.Physiological reviews · 2008Review
- Confirming the revised C-terminal domain of the MscL crystal structure.Biophysical journal · 2008Article
- Gating of the mechanosensitive channel protein MscL: the interplay of membrane and protein.Biophysical journal · 2008Article
- Mechanosensitive membrane channels in action.Biophysical journal · 2008Article
- Anionic phospholipids affect the rate and extent of flux through the mechanosensitive channel of large conductance MscL.Biochemistry · 2008Article
- Gating-associated conformational changes in the mechanosensitive channel MscL.Proceedings of the National Academy of Sciences of the United States of America · 2008Article
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2 authors.
Funding
Abstract
The crystal structure of the Mycobacterium tuberculosis homolog of the bacterial mechanosensitive channel of large conductance (Tb-MscL) provides a unique opportunity to consider mechanosensitive signal transduction at the atomic level. Molecular dynamics simulations of the Tb-MscL channel embedded in an explicit lipid bilayer and of its C-terminal helical bundle alone in aqueous solvent were performed. C-terminal calculations imply that although the helix bundle structure is relatively unstable at physiological pH, it may have been stabilized under low pH conditions such as those used in the crystallization of the channel. Specific mutations to the C-terminal region, which cause a similar conservation of the crystal structure conformation, have also been identified. Full channel simulations were performed for the wild-type channel and two experimentally characterized gain-of-function mutants, V21A and Q51E. The wild-type Tb-MscL trajectory gives insight into regions of relative structural stability and instability in the channel structure. Channel mutations led to observable changes in the trajectories, such as an alteration of intersubunit interactions in the Q51E mutant. In addition, interesting patterns of protein-lipid interactions, such as hydrogen bonding, arose in the simulations. These and other observations from the simulations are relevant to previous and ongoing experimental studies focusing on characterization of the channel.
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