A steroid in a lipid bilayer: localization, orientation, and energetics.
Steroid hormones are known to freely partition into lipid bilayers. As a case study, we investigated the behavior of the steroid hormone cortisone in a model lipid bilayer. First, we looked at energy barriers involved in the partitioning of a single molecule into a bilayer using umbrella sampling mo...
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| Format: | Journal article |
| Language: | English |
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2008
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| _version_ | 1797051735743660032 |
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| author | Vijayan, R Biggin, P |
| author_facet | Vijayan, R Biggin, P |
| author_sort | Vijayan, R |
| collection | OXFORD |
| description | Steroid hormones are known to freely partition into lipid bilayers. As a case study, we investigated the behavior of the steroid hormone cortisone in a model lipid bilayer. First, we looked at energy barriers involved in the partitioning of a single molecule into a bilayer using umbrella sampling molecular dynamics simulations. A rather wide well of -4.5 kcal/mol was observed in the interfacial region between the lipid headgroup and tailgroup. Next, using two unconstrained molecular dynamics simulations with cortisone initially positioned at distinct locations within a bilayer, we studied the preferred location and orientation of the molecule. Finally, we observed how cortisone molecules could spontaneously insert and localize in a bilayer from bulk solution. The three independent approaches produced a converged picture of how cortisone behaves in a model lipid bilayer. |
| first_indexed | 2024-03-06T18:23:43Z |
| format | Journal article |
| id | oxford-uuid:0734966a-ebeb-4122-bf9c-f72dba26cb3d |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T18:23:43Z |
| publishDate | 2008 |
| record_format | dspace |
| spelling | oxford-uuid:0734966a-ebeb-4122-bf9c-f72dba26cb3d2022-03-26T09:06:22ZA steroid in a lipid bilayer: localization, orientation, and energetics.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:0734966a-ebeb-4122-bf9c-f72dba26cb3dEnglishSymplectic Elements at Oxford2008Vijayan, RBiggin, PSteroid hormones are known to freely partition into lipid bilayers. As a case study, we investigated the behavior of the steroid hormone cortisone in a model lipid bilayer. First, we looked at energy barriers involved in the partitioning of a single molecule into a bilayer using umbrella sampling molecular dynamics simulations. A rather wide well of -4.5 kcal/mol was observed in the interfacial region between the lipid headgroup and tailgroup. Next, using two unconstrained molecular dynamics simulations with cortisone initially positioned at distinct locations within a bilayer, we studied the preferred location and orientation of the molecule. Finally, we observed how cortisone molecules could spontaneously insert and localize in a bilayer from bulk solution. The three independent approaches produced a converged picture of how cortisone behaves in a model lipid bilayer. |
| spellingShingle | Vijayan, R Biggin, P A steroid in a lipid bilayer: localization, orientation, and energetics. |
| title | A steroid in a lipid bilayer: localization, orientation, and energetics. |
| title_full | A steroid in a lipid bilayer: localization, orientation, and energetics. |
| title_fullStr | A steroid in a lipid bilayer: localization, orientation, and energetics. |
| title_full_unstemmed | A steroid in a lipid bilayer: localization, orientation, and energetics. |
| title_short | A steroid in a lipid bilayer: localization, orientation, and energetics. |
| title_sort | steroid in a lipid bilayer localization orientation and energetics |
| work_keys_str_mv | AT vijayanr asteroidinalipidbilayerlocalizationorientationandenergetics AT bigginp asteroidinalipidbilayerlocalizationorientationandenergetics AT vijayanr steroidinalipidbilayerlocalizationorientationandenergetics AT bigginp steroidinalipidbilayerlocalizationorientationandenergetics |