MD and NMR Analysis of Drug Distribution and Aggregationin Lipid Bilayer

深入了解分子结合到脂质双层对于理解药物和麻醉作用是至关重要的。在本项目中，建立了一种将理论/计算方法(能量表示中的大尺度分子模拟和溶液理论)与实验方法(核磁共振-NOE)相结合的方法。分析了从小麻醉剂到~20个残基的跨膜蛋白的各种分子的结合强度和结合模式。

The insight of the molecular binding into lipid bilayer is crucial in understanding the drug and anesthesia actions. In the present project, an approach is established which combines the theoretical/computational method (large-scale molecular simulation and solution theory in the energy representation) and the experimental method (NMR-NOE). The binding strength and mode are analyzed for a variety of molecules ranging from small anesthetic to transmembrane protein of ~20 residues.