Pinzan Florian, Artzner Franck, Ghoufi Aziz
Institut de Physique de Rennes, UMR CNRS 6251, Université Rennes 1 263 Avenue du Général Leclerc 35042 Rennes France
RSC Adv. 2020 Sep 14;10(56):33903-33910. doi: 10.1039/d0ra06237e. eCollection 2020 Sep 10.
This work reports the study of water dynamics close to the cyclic octapeptide lanreotide from atomistic simulations of hydrated lanreotide, a cyclic octapeptide. Calculation of the hydrogen bonds between water molecules allows mapping of the hydrophilic regions of lanreotide. Whereas a super-diffusivity of the interfacial water molecules is established, a slowdown in rotational dynamics is observed, involving a decoupling between both processes. Acceleration in translation dynamics is connected to the hopping process between hydrophilic zones. Microscopically, this is correlated with the weakness of the interfacial hydrogen bonding network due to a hydrophobic interface at the origin of the interfacial sliding of water molecules. Heterogeneous rotational dynamics of water molecules close the lanreotide surface is evidenced and connected to heterogeneous hydration.
这项工作报告了通过对环八肽兰瑞肽水合物的原子模拟，对环八肽兰瑞肽附近水动力学的研究。水分子间氢键的计算使得能够绘制兰瑞肽的亲水区。虽然确定了界面水分子的超扩散性，但观察到旋转动力学减慢，这涉及到两个过程之间的解耦。平移动力学的加速与亲水区域之间的跳跃过程有关。微观上，这与由于水分子界面滑动起源处的疏水界面导致的界面氢键网络的弱化相关。证明了兰瑞肽表面附近水分子的非均匀旋转动力学，并将其与非均匀水合作用联系起来。
