The biological function of an insect antifreeze protein simulated by molecular dynamics
Antifreeze proteins (AFPs) protect certain cold-adapted organisms from freezing to death by selectively adsorbing to internal ice crystals and inhibiting ice propagation. The molecular details of AFP adsorption-inhibition is uncertain but is proposed to involve the Gibbs–Thomson effect. Here we show...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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eLife Sciences Publications Ltd
2015-05-01
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| Series: | eLife |
| Subjects: | |
| Online Access: | https://elifesciences.org/articles/05142 |
| _version_ | 1818018643826442240 |
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| author | Michael J Kuiper Craig J Morton Sneha E Abraham Angus Gray-Weale |
| author_facet | Michael J Kuiper Craig J Morton Sneha E Abraham Angus Gray-Weale |
| author_sort | Michael J Kuiper |
| collection | DOAJ |
| description | Antifreeze proteins (AFPs) protect certain cold-adapted organisms from freezing to death by selectively adsorbing to internal ice crystals and inhibiting ice propagation. The molecular details of AFP adsorption-inhibition is uncertain but is proposed to involve the Gibbs–Thomson effect. Here we show by using unbiased molecular dynamics simulations a protein structure-function mechanism for the spruce budworm Choristoneura fumiferana AFP, including stereo-specific binding and consequential melting and freezing inhibition. The protein binds indirectly to the prism ice face through a linear array of ordered water molecules that are structurally distinct from the ice. Mutation of the ice binding surface disrupts water-ordering and abolishes activity. The adsorption is virtually irreversible, and we confirm the ice growth inhibition is consistent with the Gibbs–Thomson law. |
| first_indexed | 2024-04-14T07:42:17Z |
| format | Article |
| id | doaj.art-8e9ee9b1c0bc43c7a96a9a314cf45de8 |
| institution | Directory Open Access Journal |
| issn | 2050-084X |
| language | English |
| last_indexed | 2024-04-14T07:42:17Z |
| publishDate | 2015-05-01 |
| publisher | eLife Sciences Publications Ltd |
| record_format | Article |
| series | eLife |
| spelling | doaj.art-8e9ee9b1c0bc43c7a96a9a314cf45de82022-12-22T02:05:27ZengeLife Sciences Publications LtdeLife2050-084X2015-05-01410.7554/eLife.05142The biological function of an insect antifreeze protein simulated by molecular dynamicsMichael J Kuiper0Craig J Morton1Sneha E Abraham2Angus Gray-Weale3Victorian Life Sciences Computation Initiative, The University of Melbourne, Carlton, AustraliaACRF Rational Drug Discovery Centre, St Vincent's Institute of Medical Research, Fitzroy, AustraliaSchool of Chemistry, The University of Melbourne, Melbourne, AustraliaSchool of Chemistry, The University of Melbourne, Melbourne, AustraliaAntifreeze proteins (AFPs) protect certain cold-adapted organisms from freezing to death by selectively adsorbing to internal ice crystals and inhibiting ice propagation. The molecular details of AFP adsorption-inhibition is uncertain but is proposed to involve the Gibbs–Thomson effect. Here we show by using unbiased molecular dynamics simulations a protein structure-function mechanism for the spruce budworm Choristoneura fumiferana AFP, including stereo-specific binding and consequential melting and freezing inhibition. The protein binds indirectly to the prism ice face through a linear array of ordered water molecules that are structurally distinct from the ice. Mutation of the ice binding surface disrupts water-ordering and abolishes activity. The adsorption is virtually irreversible, and we confirm the ice growth inhibition is consistent with the Gibbs–Thomson law.https://elifesciences.org/articles/05142antifreeze proteincrystallization inhibitionmolecular dynamicsice-bindingthermal hysteresis |
| spellingShingle | Michael J Kuiper Craig J Morton Sneha E Abraham Angus Gray-Weale The biological function of an insect antifreeze protein simulated by molecular dynamics eLife antifreeze protein crystallization inhibition molecular dynamics ice-binding thermal hysteresis |
| title | The biological function of an insect antifreeze protein simulated by molecular dynamics |
| title_full | The biological function of an insect antifreeze protein simulated by molecular dynamics |
| title_fullStr | The biological function of an insect antifreeze protein simulated by molecular dynamics |
| title_full_unstemmed | The biological function of an insect antifreeze protein simulated by molecular dynamics |
| title_short | The biological function of an insect antifreeze protein simulated by molecular dynamics |
| title_sort | biological function of an insect antifreeze protein simulated by molecular dynamics |
| topic | antifreeze protein crystallization inhibition molecular dynamics ice-binding thermal hysteresis |
| url | https://elifesciences.org/articles/05142 |
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