Applying an electrostatic cross-correlation to the CFTR-ATP interaction
arxiv(2024)
摘要
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.
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