Computational Core

计算核心

• 批准号: 7464359
• 负责人: ARIEH WARSHEL
• 金额: $ 3.62万
• 依托单位: UNIVERSITY OF SOUTHERN CALIFORNIA
• 依托单位国家: 美国
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-08-01 至 2013-07-13
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7464359
• 关键词: Active Sites; Archives; Binding; Collaborations; Databases; Docking; Feedback; Human Resources; Imagery; Mutagenesis; Mutation; Polymerase; Property; Proteins; Range; Screening procedure; Services; Site; Standards of Weights and Measures; analog; experimental analysis; inhibitor/antagonist; mutant; pol genes; programs; research study; simulation

Core C will provide the computational support essential for effective collaborations and a tight feedback between the experimental and theoretical parts of the PPG as well as some basic support to the theoretical part of the PPG. The core personnel will help in the selection of promising protein mutants for experimental analysis. In this way, the computational core will provide an initial 'screening', which will help the effective progress in the experimental part of the PPG. Thus, we view the main function of core C as an extension of the experimental effort of the PPG, where the simulations represent an integral part of the experimental effort. The core will also provide help to the computational projects by performing some of the more 'routine' but essential functions. Overall, we expect Core C to provide the following services: i) Screening of the effect of mutations on the fidelity of pol ¿ and pol IV, ii) helping to characterize transition state analogues, iii) Refinement offeree fields, iv) transition state database and visualization, v) docking and exploring the binding of wide range of candidates for inhibitors of pol ¿ into the protein active site.

核心C将提供有效协作和紧密反馈所必需的计算支持 PPG的实验和理论部分之间的关系以及对理论的一些基本支持 是PPG的一部分。核心人员将帮助选择有希望的蛋白质突变体进行实验 分析。通过这种方式，计算核心将提供初始的“筛选”，这将有助于有效地 PPG实验部分的进展。因此，我们将核心C的主要功能视为 PPG的实验工作，其中模拟代表实验的组成部分 努力。核心还将通过执行一些更“例行公事”的方式为计算项目提供帮助 而是必不可少的功能。总的来说，我们预计核心C将提供以下服务：i)效果筛选 关于POL和POL保真度的突变，II)有助于表征过渡态类似物，III) 改进报价领域，四)过渡状态数据库和可视化，五)对接和探索 将广泛的POL抑制剂候选者结合到蛋白质活性部位。