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BINDING AFFINITIES OF HIV ASPARTYL PROTEASE INHIBITORS

BINDING AFFINITIES OF HIV ASPARTYL PROTEASE INHIBITORS
HIV 天冬酰蛋白酶抑制剂的结合亲和力
批准号：
6314219
负责人：
BARRY H HONIG
金额：
$4.36万
依托单位：
COLUMBIA UNIV NEW YORK MORNINGSIDE
依托单位国家：
美国
项目类别：
财政年份：
2000
资助国家：
美国
项目状态：
已结题
起止时间：
2000-05-05 至 2002-04-30
来源：
https://reporter.nih.gov/project-details/6314219
关键词：
AIDS biological products biomedical resource computers immunology infection inflammation lymphatic system proteins statistics /biometry technology /technique virus

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英文摘要
Wearetryingtocalculatetherelativebinding-freeenergiesof various drugs to the HIV aspartyl protease. We have chosen a series of closely related compounds for which both high resolution x-ray structures and binding affinities are available. Preliminary results utilize a continuum solvation model and the OPLS-AA force field of Jorgensen and coworkers are highly encouraging. A. Scientific Subproject
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