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Molecular dynamics simulations to the bidirectional adhesion signaling pathway of integrin α V β 3
The bidirectional force transmission process of integrin through the cell membrane is still not well understood. Several possible mechanisms have been discussed in literature on the basis of experimental data, and in this study, we investigate these mechanisms by free and steered molecular dynamics...
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Published in: | Proteins, structure, function, and bioinformatics structure, function, and bioinformatics, 2020-05, Vol.88 (5), p.679-688 |
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container_title | Proteins, structure, function, and bioinformatics |
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creator | Kulke, Martin Langel, Walter |
description | The bidirectional force transmission process of integrin through the cell membrane is still not well understood. Several possible mechanisms have been discussed in literature on the basis of experimental data, and in this study, we investigate these mechanisms by free and steered molecular dynamics simulations. For the first time, constant velocity pulling on the complete integrin molecule inside a dipalmitoyl-phosphatidylcholine membrane is conducted. From the results, the most likely mechanism for inside-out and outside-in signaling is the switchblade model with further separation of the transmembrane helices. |
doi_str_mv | 10.1002/prot.25849 |
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subjects | 1,2-Dipalmitoylphosphatidylcholine - chemistry 1,2-Dipalmitoylphosphatidylcholine - metabolism Binding Sites Cell Membrane - chemistry Cell Membrane - metabolism Crystallography, X-Ray Extracellular Matrix - chemistry Extracellular Matrix - metabolism Humans Integrin alphaVbeta3 - chemistry Integrin alphaVbeta3 - genetics Integrin alphaVbeta3 - metabolism Molecular Dynamics Simulation Principal Component Analysis Protein Binding Protein Conformation, alpha-Helical Protein Conformation, beta-Strand Protein Interaction Domains and Motifs Thermodynamics |
title | Molecular dynamics simulations to the bidirectional adhesion signaling pathway of integrin α V β 3 |
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