Functional movements of the GABA type A receptor
We have performed a parallel tempering crankshaft motion Monte Carlo simulation on a model of the GABA type A receptor with the aim of exploring a wide variety of local conformational space. We develop a novel method to analyse the protein movements in terms of a correlation tensor and use this to e...
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| Veröffentlicht in: | Physical chemistry chemical physics : PCCP 2020-07, Vol.22 (28), p.1623-1631 |
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| container_title | Physical chemistry chemical physics : PCCP |
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| creator | Várnai, Csilla Irwin, B. W. J Payne, M. C Csányi, Gábor Chau, P.-L |
| description | We have performed a parallel tempering crankshaft motion Monte Carlo simulation on a model of the GABA type A receptor with the aim of exploring a wide variety of local conformational space. We develop a novel method to analyse the protein movements in terms of a correlation tensor and use this to explore the gating process, that is, how agonist binding could cause ion channel opening. We find that simulated binding impulses to varying clusters of GABA binding site residues produce channel opening, and that equivalent impulses to single GABA sites produce partial opening.
We have performed a Monte Carlo simulation of the GABA type A receptor. We have analysed the configurations and developed a correlation tensor method to predict receptor gating. |
| doi_str_mv | 10.1039/d0cp01128b |
| format | Article |
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We have performed a Monte Carlo simulation of the GABA type A receptor. 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| fulltext | fulltext |
| identifier | ISSN: 1463-9076 |
| ispartof | Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (28), p.1623-1631 |
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| source | MEDLINE; Royal Society Of Chemistry Journals 2008-; Alma/SFX Local Collection |
| subjects | Binding Sites Computer simulation Crankshafts Humans Impulses Ion channels Molecular Dynamics Simulation Monte Carlo Method Monte Carlo simulation Physics Protein Conformation Receptors Receptors, GABA-A Receptors, GABA-A - chemistry Tensors |
| title | Functional movements of the GABA type A receptor |
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