Molecular dynamics simulations of intrinsically disordered protein-induced membrane curvature generation
Membrane curvature is critical in cellular activity and can be driven by a variety of factors, including protein interactions. In this study, molecular dynamics simulations were used to investigate how protein interactions with the upper and lower parts interacting differently affect membrane...
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| Format: | Thesis-Master by Coursework |
| Language: | English |
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Nanyang Technological University
2025
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| Online Access: | https://hdl.handle.net/10356/182432 |
| _version_ | 1826126464593952768 |
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| author | Wang, Yi |
| author2 | Huang Changjin |
| author_facet | Huang Changjin Wang, Yi |
| author_sort | Wang, Yi |
| collection | NTU |
| description | Membrane curvature is critical in cellular activity and can be driven by a variety of
factors, including protein interactions. In this study, molecular dynamics
simulations were used to investigate how protein interactions with the upper and
lower parts interacting differently affect membrane curvature. Specifically, we
analyzed two situations where the top half of the protein exhibits repulsion, the
bottom half exhibits attraction, and the proteins have opposite patterns of interaction.
The results show that when the upper part of the protein repels each other and the
lower part attracts each other, the lipid membrane bulges upward towards the
protein layer. Conversely, when the top half attracts and the bottom half repels, the
membrane bends downward, but a strong enough interaction is needed. These
findings highlight the sensitivity of membrane morphology to specific protein
interaction patterns, provide insights into the mechanisms of cellular processes such
as vesicle formation and membrane invagination, and provide implications for
biological understanding and biotechnology applications, including the design of
biomimetic systems. Next, further studies are needed to explore the effects of
different protein densities, lipid composition, and external stimuli to fully elucidate
the fundamentals of membrane-protein dynamics. |
| first_indexed | 2025-03-09T14:18:27Z |
| format | Thesis-Master by Coursework |
| id | ntu-10356/182432 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2025-03-09T14:18:27Z |
| publishDate | 2025 |
| publisher | Nanyang Technological University |
| record_format | dspace |
| spelling | ntu-10356/1824322025-02-08T16:55:38Z Molecular dynamics simulations of intrinsically disordered protein-induced membrane curvature generation Wang, Yi Huang Changjin School of Mechanical and Aerospace Engineering cjhuang@ntu.edu.sg Engineering Membrane curvature Membrane curvature is critical in cellular activity and can be driven by a variety of factors, including protein interactions. In this study, molecular dynamics simulations were used to investigate how protein interactions with the upper and lower parts interacting differently affect membrane curvature. Specifically, we analyzed two situations where the top half of the protein exhibits repulsion, the bottom half exhibits attraction, and the proteins have opposite patterns of interaction. The results show that when the upper part of the protein repels each other and the lower part attracts each other, the lipid membrane bulges upward towards the protein layer. Conversely, when the top half attracts and the bottom half repels, the membrane bends downward, but a strong enough interaction is needed. These findings highlight the sensitivity of membrane morphology to specific protein interaction patterns, provide insights into the mechanisms of cellular processes such as vesicle formation and membrane invagination, and provide implications for biological understanding and biotechnology applications, including the design of biomimetic systems. Next, further studies are needed to explore the effects of different protein densities, lipid composition, and external stimuli to fully elucidate the fundamentals of membrane-protein dynamics. Master's degree 2025-02-03T11:27:21Z 2025-02-03T11:27:21Z 2025 Thesis-Master by Coursework Wang, Y. (2025). Molecular dynamics simulations of intrinsically disordered protein-induced membrane curvature generation. Master's thesis, Nanyang Technological University, Singapore. https://hdl.handle.net/10356/182432 https://hdl.handle.net/10356/182432 en application/pdf Nanyang Technological University |
| spellingShingle | Engineering Membrane curvature Wang, Yi Molecular dynamics simulations of intrinsically disordered protein-induced membrane curvature generation |
| title | Molecular dynamics simulations of intrinsically disordered protein-induced membrane curvature generation |
| title_full | Molecular dynamics simulations of intrinsically disordered protein-induced membrane curvature generation |
| title_fullStr | Molecular dynamics simulations of intrinsically disordered protein-induced membrane curvature generation |
| title_full_unstemmed | Molecular dynamics simulations of intrinsically disordered protein-induced membrane curvature generation |
| title_short | Molecular dynamics simulations of intrinsically disordered protein-induced membrane curvature generation |
| title_sort | molecular dynamics simulations of intrinsically disordered protein induced membrane curvature generation |
| topic | Engineering Membrane curvature |
| url | https://hdl.handle.net/10356/182432 |
| work_keys_str_mv | AT wangyi moleculardynamicssimulationsofintrinsicallydisorderedproteininducedmembranecurvaturegeneration |