MIDASPLUS DEMONSTRATIONS & TOUR OF CGL FACILITIES

我给未来的药业集团做了三次参观 化学专业的研究生们向他们展示了 计算机图形实验室，其中包括MidasPlus的演示。这个 小组观看了使用MIDAS开发的两个图像演示 一种用于显示和操作的交互式图形显示系统 大分子。第一个计算机演示是流感 血凝素，基于结构设计的另一个目标 抑制剂。使用此示例是基于 欧文·D·昆茨、朱迪思·怀特和唐·威利的研究小组。这 用例子来看彩虹技术的展示 构象变化。当病毒被带进隔间时 在细胞中，它的pH值逐渐变低。这种较低的PH值会引发 构象变化。彩虹技术帮助观众保持他们的 定位。第二个例子是基于结构的设计 使用分子生物学方法的抑制剂。。这个例子是 根据欧文·D·昆茨的研究小组所做的工作使用 还有查尔斯·克雷克。由于HIV1是同源二聚体，一种抑制 它是为了表达突变的链，这些突变链将形成不活跃的异二聚体。 这个想法是设计一种突变单体，它将与野生型结合 具有高亲和力的单体，但形成无活性的酶；这些图像 说明设计流程。我也向学生们强调， 该实验室用于独立和协作项目。

I gave three tours to groups of prospective Pharmaceutical Chemistry graduate students showing them the facilities of the Computer Graphics Lab which included demonstrations of MidasPlus. The groups viewed two demonstrations of images developed using Midas interactive graphics display system designed to display and manipulate macromolecules. The first computer demonstration was influenza hemagglutinin, another target for structure-based design of inhibitors. This example was used based on the work done by the research groups of Irwin D. Kuntz, Judith White, and Don Wiley. This example was used to view the rainbow technique of showing conformational change. As the virus is taken up into compartments in the cell, it gradually becomes lower in pH. This lower pH triggers a conformational change. The rainbow technique helps viewers keep their orientation. The second example was a structure-based design of inhibitors with a molecular biology approach. . This example was used based on the work done by the research groups of Irwin D. Kuntz and Charles Craik. Since the HIV1 is a homodimer, one way to inhibit it is to express mutant chains that will form inactive heterodimers. The idea is to engineer a mutant monomer that will bind to a wild-type monomer with high affinity, yet form an inactive enzyme; these images illustrate the design process. I also stressed to the students that the lab is used for independent and collaborative projects.