寻找改进的主机架构:应用 de novo 基于结构的设计和高通量选方法,以确定多乙烯的最佳构建模块
Benjamin P Hay1, Alexander A Oliferenko, Jamal Uddin
1Chemical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99352, USA. ben.hay@pnl.gov
Journal of the American Chemical Society
|December 1, 2005
概括
本研究介绍了一种计算方法,用于使用计算机辅助设计工具设计更好的主机架构. 优化的构建块显著提高了宏环宿主中的阴离子结合亲和力.
科学领域:
- 计算化学是一种计算化学.
- 超分子化学 超分子化学
- 材料科学是一种材料科学.
背景情况:
- 设计具有特定结合性质的宿主分子对于各种应用至关重要.
- 阿里法性以太氧结合点对于阴离子识别很重要.
研究的目的:
- 为改进的主机架构的故意设计提出一个计算方法.
- 为了证明这种方法对具有多个亚利法性以太氧结合点的阳离子宿主的应用.
主要方法:
- 利用计算机辅助设计 (CAD) 软件用于主机架构设计.
- 接口 de novo 分子构建软件 (HostDesigner) 与分子力学软件 (GMMX).
- 生成并选数百万个潜在的二元数据构建块结构.
主要成果:
- 计算方法允许生成和选大量的潜在宿主结构.
- 证明使用高度组织的构建块可以增强阴离子结合的亲和力.
- 成功地应用了该方法来指定具有多个亚利法性以太氧结合点的阴阳宿主.
结论:
- 计算策略有助于先进主机架构的合理设计.
- 开发的工具 (HostDesigner与GMMX接口) 能够有效地探索用于主机设计的化学空间.
- 优化构建块组织是实现宏环宿主中增强的阴离子结合亲和度的关键.
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