ArticleThe journal of physical chemistry. B2012
Unassisted transport of N-acetyl-L-tryptophanamide through membrane: experiment and simulation of kinetics.
Article in The journal of physical chemistry. B, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 25 papers.
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Who cites it
25 citing papers in PubMed.
- Exploring the potential of silymarin-loaded nanovesicles as an effective drug delivery system for cancer therapy: in vivo, in vitro, and in silico experiments.Naunyn-Schmiedeberg's archives of pharmacology · 2024Article
- Design of Peptides for Membrane Insertion: The Critical Role of Charge Separation.The journal of physical chemistry. B · 2022Article
- Accelerating All-Atom Simulations and Gaining Mechanistic Understanding of Biophysical Systems through State Predictive Information Bottleneck.Journal of chemical theory and computation · 2022Article
- Mechanism of the enhancing effect of glycyrrhizin on nifedipine penetration through a lipid membrane.Journal of molecular liquids · 2021Article
- Dissecting Multiple Pathways in the Relaxation Dynamics of Helix <==> Coil Transitions with Optimum Dimensionality Reduction.Biomolecules · 2021Review
- Fluorescent artificial receptor-based membrane assay (FARMA) for spatiotemporally resolved monitoring of biomembrane permeability.Communications biology · 2020Article
- Physics-Based Method for Modeling Passive Membrane Permeability and Translocation Pathways of Bioactive Molecules.Journal of chemical information and modeling · 2019Article
- Partition of Positively and Negatively Charged Tryptophan Ions in Membranes with Inverted Phospholipid Heads: Simulations and Experiments.The journal of physical chemistry. B · 2019Article
- Multiscale Methods in Drug Design Bridge Chemical and Biological Complexity in the Search for Cures.Nature reviews. Chemistry · 2018Article
- Composition Dependence of Water Permeation Across Multicomponent Gel-Phase Bilayers.The journal of physical chemistry. B · 2018Article
- Sequence-Dependent Interfacial Adsorption and Permeation of Dipeptides across Phospholipid Membranes.The journal of physical chemistry. B · 2017Article
- Periodontal-induced chronic inflammation triggers macrophage secretion of Ccl12 to inhibit fibroblast-mediated cardiac wound healing.JCI insight · 2017Article
- Two Relations to Estimate Membrane Permeability Using Milestoning.The journal of physical chemistry. B · 2016Article
- Markovian and Non-Markovian Modeling of Membrane Dynamics with Milestoning.The journal of physical chemistry. B · 2016Article
- Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds.Journal of chemical information and modeling · 2016Article
- Perspective: Computer simulations of long time dynamics.The Journal of chemical physics · 2016Article
- Multiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning.PLoS computational biology · 2015Article
- Membrane permeation of a peptide: it is better to be positive.The journal of physical chemistry. B · 2015Article
- Bridging scales through multiscale modeling: a case study on protein kinase A.Frontiers in physiology · 2015Review
- Implicit membrane treatment of buried charged groups: application to peptide translocation across lipid bilayers.Biochimica et biophysica acta · 2014Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
Cellular transport machinery, such as channels and pumps, is working against the background of unassisted material transport through membranes. The permeation of a blocked tryptophan through a 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) membrane is investigated to probe unassisted or physical transport. The transport rate is measured experimentally and modeled computationally. The time scale measured by parallel artificial membrane permeation assay (PAMPA) experiments is ~8 h. Simulations with the milestoning algorithm suggest mean first passage time (MFPT) of ~4 h and the presence of a large barrier at the center of the bilayer. A similar calculation with the solubility-diffusion model yields a MFPT of ~15 min. This permeation rate is 9 orders of magnitude slower than the permeation rate of only a tryptophan side chain (computed by us and others). This difference suggests critical dependence of transport time on permeant size and hydrophilicity. Analysis of the simulation results suggests that the permeant partially preserves hydrogen bonding of the peptide backbone to water and lipid molecules even when it is moving closer to the bilayer center. As a consequence, defects of the membrane structure are developed to assist permeation.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.