ArticleBiophysical journal2012
LeuT conformational sampling utilizing accelerated molecular dynamics and principal component analysis.
Article in Biophysical journal, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed, 33 citations in OpenAlex.
- From extracellular entry to intracellular release: A water-assisted transport cycle for creatine in SLC6A8.Protein science : a publication of the Protein Society · 2026Article
- Exploring the Structural Dynamics of LeuT Using EPR Spectroscopy: A Focus on Transmembrane Helix 10.Journal of neurochemistry · 2025Article
- Allosteric modulation of serotonin and dopamine transporters: New insights from computations and experiments.Current research in physiology · 2024Article
- Multiscale Simulations of Biological Membranes: The Challenge To Understand Biological Phenomena in a Living Substance.Chemical reviews · 2019Article
- Raman Spectroscopic Analysis of Signaling Molecules-Dopamine Receptors Interactions in Living Cells.ACS omega · 2018Article
- Mapping the Dynamic Functions and Structural Features of AcrB Efflux Pump Transporter Using Accelerated Molecular Dynamics Simulations.Scientific reports · 2018Article
- Peptidic Macrocycles - Conformational Sampling and Thermodynamic Characterization.Journal of chemical information and modeling · 2018Article
- Allosteric modulation of human dopamine transporter activity under conditions promoting its dimerization.The Journal of biological chemistry · 2017Article
- Effect of Dimerization on the Dynamics of Neurotransmitter:Sodium Symporters.The journal of physical chemistry. B · 2017Article
- The Environment Shapes the Inner Vestibule of LeuT.PLoS computational biology · 2016Article
- Structure and Dynamics Study of LeuT Using the Markov State Model and Perturbation Response Scanning Reveals Distinct Ion Induced Conformational States.The journal of physical chemistry. B · 2016Article
- Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD.Journal of chemical theory and computation · 2016Article
- Molecular Mechanism of Dopamine Transport by Human Dopamine Transporter.Structure (London, England : 1993) · 2015Article
- Properties of an inward-facing state of LeuT: conformational stability and substrate release.Biophysical journal · 2015Article
- Accelerated molecular dynamics and protein conformational change: a theoretical and practical guide using a membrane embedded model neurotransmitter transporter.Methods in molecular biology (Clifton, N.J.) · 2015Article
- Insights into the Modulation of Dopamine Transporter Function by Amphetamine, Orphenadrine, and Cocaine Binding.Frontiers in neurology · 2015Article
- Complete mapping of substrate translocation highlights the role of LeuT N-terminal segment in regulating transport cycle.PLoS computational biology · 2014Article
- Structural dynamics of the monoamine transporter homolog LeuT from accelerated conformational sampling and channel analysis.Proteins · 2014Article
- Coupled global and local changes direct substrate translocation by neurotransmitter-sodium symporter ortholog LeuT.Biophysical journal · 2013Article
- Insights from molecular dynamics: the binding site of cocaine in the dopamine transporter and permeation pathways of substrates in the leucine and dopamine transporters.Journal of molecular graphics & modelling · 2012Article
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
Abstract
Monoamine transporters (MATs) function by coupling ion gradients to the transport of dopamine, norepinephrine, or serotonin. Despite their importance in regulating neurotransmission, the exact conformational mechanism by which MATs function remains elusive. To this end, we have performed seven 250 ns accelerated molecular dynamics simulations of the leucine transporter, a model for neurotransmitter MATs. By varying the presence of binding-pocket leucine substrate and sodium ions, we have sampled plausible conformational states representative of the substrate transport cycle. The resulting trajectories were analyzed using principal component analysis of transmembrane helices 1b and 6a. This analysis revealed seven unique structures: two of the obtained conformations are similar to the currently published crystallographic structures, one conformation is similar to a proposed open inward structure, and four conformations represent novel structures of potential importance to the transport cycle. Further analysis reveals that the presence of binding-pocket sodium ions is necessary to stabilize the locked-occluded and open-inward conformations.
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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.