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COMPUTATIONAL PROTEIN PROBING TO IDENTIFY BINDING SITES

阅读:1013发布:2021-04-13

专利汇可以提供COMPUTATIONAL PROTEIN PROBING TO IDENTIFY BINDING SITES专利检索,专利查询,专利分析的服务。并且Provided is a computer implemented method of analyzing a macromolecule for potential binding sites, comprising: positioning an instance of a computer representation of an organic fragment at a plurality of potential binding sites of the macromolecule; selecting a value of B , wherein B = µ’/k T + ln N >, where µ’ is the excess chemical potential, k is Boltzmann's constant, T is the absolute temperature, and N > is the mean number of molecules of the organic fragment; repositioning the instances of the organic fragment until a minimized energy state is obtained; assessing, for each instance of the repositioned organic fragment, whether the repositioned organic fragment binds to the macromolecule at the associated potential binding site at the selected value of B ; deleting instances of the organic fragment that do not bind at the associated potential binding site at the selected value of B ; repeating these steps at a lesser value of B ; and outputting a list of undeleted instances of the organic fragment; provided that the organic fragment is not water.,下面是COMPUTATIONAL PROTEIN PROBING TO IDENTIFY BINDING SITES专利的具体信息内容。

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