ArticleBiophysical journal2008
Self-assembly of a simple membrane protein: coarse-grained molecular dynamics simulations of the influenza M2 channel.
Article in Biophysical journal, 2008. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- The Role of Cholesterol in M2 Clustering and Viral Budding Explained.Journal of chemical theory and computation · 2025Article
- All-Atom Mesoscale Simulations Predict the Conformational Dynamics of Influenza Virus Surface Glycoproteins.ACS central science · 2023Article
- Lipid molecules can induce an opening of membrane-facing tunnels in cytochrome P450 1A2.Physical chemistry chemical physics : PCCP · 2016Article
- Conformational Response of Influenza A M2 Transmembrane Domain to Amantadine Drug Binding at Low pH (pH 5.5).Frontiers in physiology · 2016Article
- Structure and Mechanism of the Influenza A M218-60 Dimer of Dimers.Journal of the American Chemical Society · 2015Article
- Interaction between the NS4B amphipathic helix, AH2, and charged lipid headgroups alters membrane morphology and AH2 oligomeric state--Implications for the Hepatitis C virus life cycle.Biochimica et biophysica acta · 2015Article
- Membrane perturbation action mode and structure-activity relationships of Protonectin, a novel antimicrobial peptide from the venom of the neotropical social wasp Agelaia pallipes pallipes.Antimicrobial agents and chemotherapy · 2013Article
- Assembly of the transmembrane domain of E. coli PhoQ histidine kinase: implications for signal transduction from molecular simulations.PLoS computational biology · 2013Article
- Modeling and simulation of ion channels.Chemical reviews · 2012Review
- Probing the oligomeric state and interaction surfaces of Fukutin-I in dilauroylphosphatidylcholine bilayers.European biophysics journal : EBJ · 2012Article
- Fluorescence spectroscopy and molecular dynamics simulations in studies on the mechanism of membrane destabilization by antimicrobial peptides.Cellular and molecular life sciences : CMLS · 2011Review
- Stability and membrane orientation of the fukutin transmembrane domain: a combined multiscale molecular dynamics and circular dichroism study.Biochemistry · 2010Article
- Mapping the druggable allosteric space of G-protein coupled receptors: a fragment-based molecular dynamics approach.Chemical biology & drug design · 2010Article
- Coarse grained molecular dynamics simulations of transmembrane protein-lipid systems.International journal of molecular sciences · 2010Review
- The 3-dimensional structure of a hepatitis C virus p7 ion channel by electron microscopy.Proceedings of the National Academy of Sciences of the United States of America · 2009Article
- Identification of the functional core of the influenza A virus A/M2 proton-selective ion channel.Proceedings of the National Academy of Sciences of the United States of America · 2009Article
- Systematic multiscale simulation of membrane protein systems.Current opinion in structural biology · 2009Review
- The interaction of phospholipase A2 with a phospholipid bilayer: coarse-grained molecular dynamics simulations.Biophysical journal · 2008Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
The transmembrane (TM) domain of the M2 channel protein from influenza A is a homotetrameric bundle of alpha-helices and provides a model system for computational approaches to self-assembly of membrane proteins. Coarse-grained molecular dynamics (CG-MD) simulations have been used to explore partitioning into a membrane of M2 TM helices during bilayer self-assembly from lipids. CG-MD is also used to explore tetramerization of preinserted M2 TM helices. The M2 helix monomer adopts a membrane spanning orientation in a lipid (DPPC) bilayer. Multiple extended CG-MD simulations (5 x 5 micros) were used to study the tetramerization of inserted M2 helices. The resultant tetramers were evaluated in terms of the most populated conformations and the dynamics of their interconversion. This analysis reveals that the M2 tetramer has 2x rotationally symmetrical packing of the helices. The helices form a left-handed bundle, with a helix tilt angle of approximately 16 degrees. The M2 helix bundle generated by CG-MD was converted to an atomistic model. Simulations of this model reveal that the bundle's stability depends on the assumed protonation state of the H37 side chains. These simulations alongside comparison with recent x-ray (3BKD) and NMR (2RLF) structures of the M2 bundle suggest that the model yielded by CG-MD may correspond to a closed state of the channel.
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