Computational Core

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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.