ArticleBiophysical journal2011
Exploring peptide-membrane interactions with coarse-grained MD simulations.
Article in Biophysical journal, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- Membrane Protein Folding and Biogenesis: Insights from Single-Molecule Force Spectroscopy.Chemical reviews · 2026Review
- Transmembrane Prostate Androgen-Induced Protein 1 Molecular Modeling and Refinement Using Coarse-Grained Molecular Dynamics.ACS omega · 2025Article
- How Unnatural Amino Acids in Antimicrobial Peptides Change Interactions with Lipid Model Membranes.The journal of physical chemistry. B · 2024Article
- Impact of aging on the GABAbioRxiv : the preprint server for biology · 2024Article
- Optimizing properties of translocation-enhancing transmembrane proteins.Biophysical journal · 2024Article
- Modeling Adsorption, Conformation, and Orientation of the Fis1 Tail Anchor at the Mitochondrial Outer Membrane.Membranes · 2022Article
- The membrane axis of Alzheimer's nanomedicine.Advanced nanobiomed research · 2021Article
- Study of the Interaction of a Novel Semi-Synthetic Peptide with Model Lipid Membranes.Membranes · 2020Article
- The importance of the membrane interface as the reference state for membrane protein stability.Biochimica et biophysica acta. Biomembranes · 2018Article
- Article
- Antimicrobial activity of Tachyplesin 1 againstPeerJ · 2016Article
- Exploring the dynamics and interaction of a full ErbB2 receptor and Trastuzumab-Fab antibody in a lipid bilayer model using Martini coarse-grained force field.Journal of computer-aided molecular design · 2014Article
- An effective coarse-grained model for biological simulations: recent refinements and validations.Proteins · 2014Article
- Sidekick for Membrane Simulations: Automated Ensemble Molecular Dynamics Simulations of Transmembrane Helices.Journal of chemical theory and computation · 2014Article
- Transmembrane recognition of the semaphorin co-receptors neuropilin 1 and plexin A1: coarse-grained simulations.PloS one · 2014Article
- Activity determinants of helical antimicrobial peptides: a large-scale computational study.PloS one · 2013Article
- Accommodation of a central arginine in a transmembrane peptide by changing the placement of anchor residues.The journal of physical chemistry. B · 2012Article
- Coarse-grain simulations reveal movement of the synaptobrevin C-terminus in response to piconewton forces.Biophysical journal · 2012Article
- Mechanism of bacterial signal transduction revealed by molecular dynamics of Tsr dimers and trimers of dimers in lipid vesicles.PLoS computational biology · 2012Article
- A helix heterodimer in a lipid bilayer: prediction of the structure of an integrin transmembrane domain via multiscale simulations.Structure (London, England : 1993) · 2011Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
The interaction of α-helical peptides with lipid bilayers is central to our understanding of the physicochemical principles of biological membrane organization and stability. Mutations that alter the position or orientation of an α-helix within a membrane, or that change the probability that the α-helix will insert into the membrane, can alter a range of membrane protein functions. We describe a comparative coarse-grained molecular dynamics simulation methodology, based on self-assembly of a lipid bilayer in the presence of an α-helical peptide, which allows us to model membrane transmembrane helix insertion. We validate this methodology against available experimental data for synthetic model peptides (WALP23 and LS3). Simulation-based estimates of apparent free energies of insertion into a bilayer of cystic fibrosis transmembrane regulator-derived helices correlate well with published data for translocon-mediated insertion. Comparison of values of the apparent free energy of insertion from self-assembly simulations with those from coarse-grained molecular dynamics potentials of mean force for model peptides, and with translocon-mediated insertion of cystic fibrosis transmembrane regulator-derived peptides suggests a nonequilibrium model of helix insertion into bilayers.
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Registered trials
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