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FULLERENE BASED INHIBITORS OF HIV 1 PROTEASE: STRUCTURE BASED DESIGN

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
项目类别：
财政年份：
2001
资助国家：
美国
项目状态：
已结题
起止时间：
2001-07-01 至 2003-08-31
来源：
https://reporter.nih.gov/project-details/6456705
关键词：
biological products biomedical resource computers model design /development

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英文摘要
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.
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