Structure and Computational Modeling

了解HIV-1蛋白酶耐药性的演变需要分子水平的研究 蛋白质变异和小分子(药物)相互作用的描述。结构和建模核心意志 提供逆转录病毒蛋白水解酶及其小分子复合体的结构信息 四个项目。核心将执行面向服务的结构和计算研究，使用经过验证的 X射线晶体分析、计算机对接和合理的药物设计技术。古德塞尔博士 将指导突变酶及其复合体的结构建模和对接分析，基于 晶体结构和对个体中已鉴定的所有突变体和潜在抑制剂的扩展分析 项目。斯托特博士将指导逆转录病毒蛋白水解酶及其 复合体。

Understanding the evolution of drug resistance in HIV-1 protease necessitates a molecular-level description of protein variants and small molecule (drug) interactions. The Structure and Modeling Core will provide structural information for retroviral proteases and their small molecule complexes as required by the four Projects. The Core will perform service-oriented structural and computational studies, using proven techniques of x-ray crystallographic analysis, computational docking, and rational drug design. Dr. Goodsell will direct the structural modeling and docking analysis of mutant enzymes and their complexes, based on crystal structures and extending analysis to all mutants and potential inhibitors as identified in the individual Projects. Dr. Stout will direct the crystallographic structure determination of retroviral proteases and their complexes.