FULLERENE BASED INHIBITORS OF HIV 1 PROTEASE: STRUCTURE BASED DESIGN

我们已经完成了富勒烯类抑制剂的提纯工作。 HIV-1蛋白水解酶。这项工作是两年来 模拟、设计、合成和酶促试验。该模拟 而设计工作主要依赖于CGL的资源， 特别是SGI工作站和Midas-Plus可视化 软件，包括MS和DMS模块。后两个模块 用于分析由程序对接生成的模型复合体 用于复杂地层中脱溶表面的数量和类型。 这些对于估计潜在的结合亲和力和 识别所需的合成目标。

We have completed our work on refining fullerene based inhibitors of the HIV-1 protease. This work is the culmination of two years of simulation, design, synthesis and enzymatic testing. The simulation and design work relied crucially on the resources of the CGL, specifically SGI workstations, and the MIDAS-Plus visualization software, including the ms and dms modules. These latter two modules were used for analyzing model complexes generated by the program DOCK for the amount and type of surfaces desolvated upon complex formation. These were crucial for estimating potential binding affinities and for identifying desired synthetic targets.