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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2404.09281 |
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| _version_ | 1866910409822306304 |
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| author | Saad-Falcon, Alex Bolding, Mark Dee, James Westafer, Ryan S. Denison, Douglas R. McCarty, Nael Hunt, William D. |
| author_facet | Saad-Falcon, Alex Bolding, Mark Dee, James Westafer, Ryan S. Denison, Douglas R. McCarty, Nael Hunt, William D. |
| contents | The cystic fibrosis transmembrane conductance regulator (CFTR) is an important membrane protein in vertebrates. The function of CFTR is to transport chloride ions across the cell membrane, which is known to require adenosine triphosphate (ATP). Whereas most conventional wisdom suggests that ATP interacts with CFTR purely through random collisions via diffusion, we investigate electrostatic interactions between CFTR and ATP at the mesoscale (10s of Angstroms). We use molecular dynamics to simulate CFTR-ATP interactions in cases where CFTR is bound/unbound from ATP, and we demonstrate an electrostatic potential gradient towards CFTR when ATP is unbound. We additionally compute electrostatic interactions between ATP and the solvent and membrane, which are simulated explicitly. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_09281 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Applying an electrostatic cross-correlation to the CFTR-ATP interaction Saad-Falcon, Alex Bolding, Mark Dee, James Westafer, Ryan S. Denison, Douglas R. McCarty, Nael Hunt, William D. Biological Physics Computational Physics The cystic fibrosis transmembrane conductance regulator (CFTR) is an important membrane protein in vertebrates. The function of CFTR is to transport chloride ions across the cell membrane, which is known to require adenosine triphosphate (ATP). Whereas most conventional wisdom suggests that ATP interacts with CFTR purely through random collisions via diffusion, we investigate electrostatic interactions between CFTR and ATP at the mesoscale (10s of Angstroms). We use molecular dynamics to simulate CFTR-ATP interactions in cases where CFTR is bound/unbound from ATP, and we demonstrate an electrostatic potential gradient towards CFTR when ATP is unbound. We additionally compute electrostatic interactions between ATP and the solvent and membrane, which are simulated explicitly. |
| title | Applying an electrostatic cross-correlation to the CFTR-ATP interaction |
| topic | Biological Physics Computational Physics |
| url | https://arxiv.org/abs/2404.09281 |