Anisotropic interactions for continuum modeling of protein–membrane systems Article Swipe
Tomas Oppelstrup
,
Liam Stanton
,
Jeremy O. B. Tempkin
,
Tuǧba N. Öztürk
,
Helgi I. Ingólfsson
,
Timothy S. Carpenter
·
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1063/5.0237408
YOU?
·
· 2024
· Open Access
·
· DOI: https://doi.org/10.1063/5.0237408
In this work, a model for anisotropic interactions between proteins and cellular membranes is proposed for large-scale continuum simulations. The framework of the model is based on dynamic density functional theory, which provides a formalism to describe the lipid densities within the membrane as continuum fields while still maintaining the fidelity of the underlying molecular interactions. Within this framework, we extend recent results to include the anisotropic effects of protein–lipid interactions. As applications, we consider two membrane proteins of biological interest: a RAS–RAF complex tethered to the membrane and a membrane embedded G protein-coupled receptor. A strong qualitative and quantitative agreement is found between the numerical results and the corresponding molecular dynamics simulations. Combining the scope of continuum level simulations with the details from molecular level particle simulations enables research into protein–membrane behaviors at a more biologically relevant scale, which crucially can also be accessed via experiment.
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- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1063/5.0237408
- https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0237408/20323804/244908_1_5.0237408.pdf
- OA Status
- hybrid
- Cited By
- 1
- References
- 44
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4405947527
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https://openalex.org/W4405947527Canonical identifier for this work in OpenAlex
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https://doi.org/10.1063/5.0237408Digital Object Identifier
- Title
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Anisotropic interactions for continuum modeling of protein–membrane systemsWork title
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2024Year of publication
- Publication date
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2024-12-28Full publication date if available
- Authors
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Tomas Oppelstrup, Liam Stanton, Jeremy O. B. Tempkin, Tuǧba N. Öztürk, Helgi I. Ingólfsson, Timothy S. CarpenterList of authors in order
- Landing page
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https://doi.org/10.1063/5.0237408Publisher landing page
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https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0237408/20323804/244908_1_5.0237408.pdfDirect link to full text PDF
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YesWhether a free full text is available
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hybridOpen access status per OpenAlex
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https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0237408/20323804/244908_1_5.0237408.pdfDirect OA link when available
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Membrane, Anisotropy, Molecular dynamics, Formalism (music), Physics, Statistical physics, Membrane protein, Biological system, Chemical physics, Chemistry, Biophysics, Nanotechnology, Materials science, Biology, Quantum mechanics, Visual arts, Biochemistry, Musical, ArtTop concepts (fields/topics) attached by OpenAlex
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1Total citation count in OpenAlex
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2025: 1Per-year citation counts (last 5 years)
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10Other works algorithmically related by OpenAlex
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