ArticleBiophysical journal2003
Molecular dynamics simulations of lipid bilayers: major artifacts due to truncating electrostatic interactions.
Article in Biophysical journal, 2003. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 104 papers.
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104 citing papers in PubMed.
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- Computational Modeling of Realistic Cell Membranes.Chemical reviews · 2019Review
- Shedding light on the structural properties of lipid bilayers using molecular dynamics simulation: a review study.RSC advances · 2019Review
- Atomistic-level study of the interactions between hIAPP protofibrils and membranes: Influence of pH and lipid composition.Biochimica et biophysica acta. Biomembranes · 2018Article
- Cell Membrane Disruption by Vertical Micro-/Nanopillars: Role of Membrane Bending and Traction Forces.ACS applied materials & interfaces · 2018Article
- A fast and accurate computational method for the linear-combination-based isotropic periodic sum.Scientific reports · 2018Article
- Balancing Force Field Protein-Lipid Interactions To Capture Transmembrane Helix-Helix Association.Journal of chemical theory and computation · 2018Article
44 more citing papers are in PubMed but not listed here.
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6 authors.
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No grant is acknowledged in the PubMed record.
Abstract
We study the influence of truncating the electrostatic interactions in a fully hydrated pure dipalmitoylphosphatidylcholine (DPPC) bilayer through 20 ns molecular dynamics simulations. The computations in which the electrostatic interactions were truncated are compared to similar simulations using the particle-mesh Ewald (PME) technique. All examined truncation distances (1.8-2.5 nm) lead to major effects on the bilayer properties, such as enhanced order of acyl chains together with decreased areas per lipid. The results obtained using PME, on the other hand, are consistent with experiments. These artifacts are interpreted in terms of radial distribution functions g(r) of molecules and molecular groups in the bilayer plane. Pronounced maxima or minima in g(r) appear exactly at the cutoff distance indicating that the truncation gives rise to artificial ordering between the polar phosphatidyl and choline groups of the DPPC molecules. In systems described using PME, such artificial ordering is not present.
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