CELL CYCLE REGULATORY PROTEINS & TUMORIGENESIS OF GASTROINTESTINAL TRACT

细胞周期调节蛋白

• 批准号: 6221105
• 负责人: JAMES M PIPAS
• 金额: $ 0.13万
• 依托单位: MELLON PITTS CORPORATION (MPC CORP)
• 依托单位国家: 美国
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-08-01 至 2000-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/6221105
• 关键词: biological products; biomedical resource; computers

SnB: Crystal Structure Determination via Shake-and-Bake Several years ago we developed Shake-and-Bake, a direct methods phasing algorithm for molecular structure determination based on Hauptman's minimal principle. We have recently developed SnB, a computer program based on Shake-and-Bake, which has been used successfully to solve more than two dozen structures in a variety of space groups. This proposal includes the details of our SnB system, including its structure, system requirements, running times, and the rationale for coding in a combination of C and Fortran. We request computational resources to continue and extend the development of this system. A brief summary of successful SnB applications is provided in this proposal. These include i) solving two previously unknown 100-atom structures, and ii) re-solving crambin(a structure containing the equivalent of approximately 400 fully occupied atomic positions) for the first time with a direct methods technique.

SNB：通过多次摇动和烘焙确定晶体结构 几年前，我们开发了一种直接分阶段的方法--摇晃和烘焙 基于Hauptman的分子结构确定算法 最小原则。我们最近开发了SNB，这是一个计算机程序 基于Shake-and-Bake算法，已成功用于解决 在不同的空间群中有二十多个结构。这 建议书包括我们瑞士央行系统的细节，包括其 结构、系统要求、运行时间和 用C和Fortran的组合编写代码。我们请求计算 资源，以继续和扩大这一系统的开发。一个 本文提供了瑞士央行成功申请的简要摘要 求婚。其中包括：i)解决两个以前未知的100原子 结构，以及ii)重新求解Crambin(包含 相当于大约400个完全占据的原子位置)用于 第一次用一种直接方法技术。