FULLERENE BASED INHIBITORS OF HIV 1 PROTEASE: STRUCTURE BASED DESIGN

基于富勒烯的 HIV 1 蛋白酶抑制剂：基于结构的设计

• 批准号: 6456705
• 负责人: SIMON H FRIEDMAN
• 金额: $ 27.32万
• 依托单位: UNIVERSITY OF CALIFORNIA, SAN FRANCISCO
• 依托单位国家: 美国
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-07-01 至 2003-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6456705
• 关键词: biological products; biomedical resource; computers; model design /development

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.

我们已经完成了对富勒烯基抑制剂的精制工作 HIV-1蛋白酶 这项工作是两年的高潮， 模拟、设计、合成和酶测试。 仿真 设计工作主要依赖于中央政府的资源， 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DOCK生成的模型复合物 对于络合物形成时去溶剂化的表面的量和类型。 这些对于估计潜在的结合亲和力和 识别所需的合成目标。