FULLERENE BASED INHIBITORS OF HIV 1 PROTEASE: STRUCTURE BASED DESIGN

$273P41FY2000RRNIH

University Of California San Francisco, San Francisco CA

Investigators

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Abstract

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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