Ion channel gating: insights via molecular simulations.
Ion channels are gated, i.e. they can switch conformation between a closed and an open state. Molecular dynamics simulations may be used to study the conformational dynamics of ion channels and of simple channel models. Simulations on model nanopores reveal that a narrow (<4 A) hydrophobic re...
| Main Authors: | , , , , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2003
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| _version_ | 1797065473448214528 |
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| author | Beckstein, O Biggin, P Bond, P Bright, J Domene, C Grottesi, A Holyoake, J Sansom, MS |
| author_facet | Beckstein, O Biggin, P Bond, P Bright, J Domene, C Grottesi, A Holyoake, J Sansom, MS |
| author_sort | Beckstein, O |
| collection | OXFORD |
| description | Ion channels are gated, i.e. they can switch conformation between a closed and an open state. Molecular dynamics simulations may be used to study the conformational dynamics of ion channels and of simple channel models. Simulations on model nanopores reveal that a narrow (<4 A) hydrophobic region can form a functionally closed gate in the channel and can be opened by either a small (approximately 1 A) increase in pore radius or an increase in polarity. Modelling and simulation studies confirm the importance of hydrophobic gating in K channels, and support a model in which hinge-bending of the pore-lining M2 (or S6 in Kv channels) helices underlies channel gating. Simulations of a simple outer membrane protein, OmpA, indicate that a gate may also be formed by interactions of charged side chains within a pore, as is also the case in ClC channels. |
| first_indexed | 2024-03-06T21:29:10Z |
| format | Journal article |
| id | oxford-uuid:4414d8d2-f01f-424b-ae5d-d9717315b7b1 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T21:29:10Z |
| publishDate | 2003 |
| record_format | dspace |
| spelling | oxford-uuid:4414d8d2-f01f-424b-ae5d-d9717315b7b12022-03-26T14:59:30ZIon channel gating: insights via molecular simulations.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:4414d8d2-f01f-424b-ae5d-d9717315b7b1EnglishSymplectic Elements at Oxford2003Beckstein, OBiggin, PBond, PBright, JDomene, CGrottesi, AHolyoake, JSansom, MSIon channels are gated, i.e. they can switch conformation between a closed and an open state. Molecular dynamics simulations may be used to study the conformational dynamics of ion channels and of simple channel models. Simulations on model nanopores reveal that a narrow (<4 A) hydrophobic region can form a functionally closed gate in the channel and can be opened by either a small (approximately 1 A) increase in pore radius or an increase in polarity. Modelling and simulation studies confirm the importance of hydrophobic gating in K channels, and support a model in which hinge-bending of the pore-lining M2 (or S6 in Kv channels) helices underlies channel gating. Simulations of a simple outer membrane protein, OmpA, indicate that a gate may also be formed by interactions of charged side chains within a pore, as is also the case in ClC channels. |
| spellingShingle | Beckstein, O Biggin, P Bond, P Bright, J Domene, C Grottesi, A Holyoake, J Sansom, MS Ion channel gating: insights via molecular simulations. |
| title | Ion channel gating: insights via molecular simulations. |
| title_full | Ion channel gating: insights via molecular simulations. |
| title_fullStr | Ion channel gating: insights via molecular simulations. |
| title_full_unstemmed | Ion channel gating: insights via molecular simulations. |
| title_short | Ion channel gating: insights via molecular simulations. |
| title_sort | ion channel gating insights via molecular simulations |
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