MIDASPLUS DEMONSTRATIONS & TOUR OF CGL FACILITIES

我带了三个图尔斯参观了未来的制药公司 化学研究生向他们展示了 计算机图形实验室，包括MidasPlus的演示。 的 小组观看了两个使用迈达斯开发的图像演示 交互式图形显示系统，用于显示和操作 大分子 第一个计算机演示是流感 血凝素，另一个基于结构设计的靶点， 抑制剂的 这个例子是基于 欧文D.昆茨朱迪思白色和唐威利。 这 一个例子是用来查看显示彩虹技术 构象变化 当病毒被吸收到 细胞，它逐渐变得较低的pH值。这种较低的pH值触发 构象变化 彩虹技术帮助观众保持他们的 导向 第二个例子是基于结构的设计， 用分子生物学方法研究抑制剂。 . 本实施例 基于欧文D.昆茨 和查尔斯·克雷克 由于HIV 1是一种同源二聚体， 其目的是表达将形成无活性异源二聚体的突变链。 这个想法是设计一个突变的单体， 具有高亲和力的单体，但形成无活性的酶;这些图像 说明设计过程。 我还向学生们强调， 该实验室用于独立和合作项目。

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.