将静电互相关应用于CFTR-ATP相互作用
Applying an electrostatic cross-correlation to the CFTR-ATP interaction
AI总结：
本研究针对传统观点中ATP仅通过扩散碰撞与CFTR作用的认知，在介观尺度下用分子动力学模拟探究二者静电相互作用，发现ATP未结合时存在指向CFTR的静电势梯度，并补充计算了ATP与溶剂、膜的静电作用。
摘要：
囊性纤维化跨膜传导调节因子（cystic fibrosis transmembrane conductance regulator，CFTR）是脊椎动物体内一种重要的膜蛋白。CFTR的功能是在细胞膜上转运氯离子，该过程已知需要三磷酸腺苷（adenosine triphosphate，ATP）参与。传统观点普遍认为ATP仅通过扩散随机碰撞与CFTR相互作用，本研究则在介观尺度（数十埃）下探究CFTR与ATP之间的静电相互作用。我们采用分子动力学方法模拟了CFTR与ATP结合/未结合状态下的相互作用，证实当ATP未结合时，存在指向CFTR的静电势梯度。我们还额外计算了ATP与显式模拟的溶剂及膜之间的静电相互作用。
英文摘要：
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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