ArticleBiophysical journal2006
Indole localization in lipid membranes revealed by molecular simulation.
Article in Biophysical journal, 2006. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 46 papers.
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Who cites it
46 citing papers in PubMed.
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- Antiplasmodial Cyclodecapeptides from Tyrothricin Share a Target with Chloroquine.Antibiotics (Basel, Switzerland) · 2022Article
- Discovery of Potent and Selective Inhibitors against Protein-Derived Electrophilic Cofactors.Journal of the American Chemical Society · 2022Article
- Singlet-Oxygen-Induced Phospholipase AChemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- Determinants of Endoplasmic Reticulum-to-Lipid Droplet Protein Targeting.Developmental cell · 2020Article
- Biophysical Insight on the Membrane Insertion of an Arginine-Rich Cell-Penetrating Peptide.International journal of molecular sciences · 2019Article
- Interplay between the electrostatic membrane potential and conformational changes in membrane proteins.Protein science : a publication of the Protein Society · 2019Review
- Determination of lipid bilayer affinities and solvation characteristics by electrokinetic chromatography using polymer-bound lipid bilayer nanodiscs.Electrophoresis · 2018Article
- 7-Cyanoindole fluorescence as a local hydration reporter: application to probe the microheterogeneity of nine water-organic binary mixtures.Physical chemistry chemical physics : PCCP · 2018Article
- Membrane Anchoring of α-Helical Proteins: Role of Tryptophan.The journal of physical chemistry. B · 2018Article
- Exploring the influence of indololactone structure on selectivity for binding to the C1 domains of PKCα, PKCε, and RasGRP.Bioorganic & medicinal chemistry · 2017Article
- Phospholipid bilayer affinities and solvation characteristics by electrokinetic chromatography with a nanodisc pseudostationary phase.Electrophoresis · 2017Article
- Structural and Dynamic Insights of the Interaction between Tritrpticin and Micelles: An NMR Study.Biophysical journal · 2016Article
- Naratriptan aggregation in lipid bilayers: perspectives from molecular dynamics simulations.Journal of molecular modeling · 2016Article
- Synthesis, biological, and biophysical studies of DAG-indololactones designed as selective activators of RasGRP.Bioorganic & medicinal chemistry · 2014Article
- Partitioning of amino acids into a model membrane: capturing the interface.The journal of physical chemistry. B · 2014Article
- Computational study of peptide permeation through membrane: Searching for hidden slow variables.Molecular physics · 2013Article
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2 authors.
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Abstract
It is commonly known that the amino acid residue tryptophan and its side-chain analogs, e.g., indole, are strongly attracted to the interfacial region of lipid bilayers. Phenylalanine and its side-chain analogs, e.g., benzene, do not localize in the interface but are distributed throughout the lipid bilayer. We use molecular dynamics to investigate the details of indole and benzene localization and orientation within a POPC bilayer and the factors that lead to their different properties. We identify three sites in the bilayer at which indole is localized: 1), a site in the interface near the glycerol moiety; 2), a weakly bound site in the interface near the choline moiety; and 3), a weakly bound site in the center of the bilayer's hydrocarbon core. Benzene is localized in the same three positions, but the most stable position is the hydrocarbon core followed by the site near the glycerol moiety. Transfer of indole from water to the hydrocarbon core shows a classic hydrophobic effect. In contrast, interfacial binding is strongly enthalpy driven. We use several different sets of partial charges to investigate the factors that contribute to indole's and benzene's orientational and spatial distribution. Our simulations show that a number of electrostatic interactions appear to contribute to localization, including hydrogen bonding to the lipid carbonyl groups, cation-pi interactions, interactions between the indole dipole and the lipid bilayer's strong interfacial electric field, and nonspecific electrostatic stabilization due to a mismatch in the variation of the nonpolar forces and local dielectric with position in the bilayer.
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