Computational Core

核心C将提供有效合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 PPG的一部分。核心人员将帮助选择有前途的蛋白质突变体进行实验 分析.通过这种方式，计算核心将提供一个初始的“筛选”，这将有助于有效的 PPG实验部分的进展。因此，我们将核心C的主要功能视为 PPG的实验努力，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“常规”的操作来为计算项目提供帮助 而是基本功能。整体而言，我们期望核心C能提供以下服务： 突变对pol和pol IV的保真度，ii）有助于表征过渡态类似物，iii） 四）过渡态数据库与可视化，五） pol抑制剂的广泛候选物与蛋白质活性位点的结合。

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.