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    • 8. 发明申请
    • A COMPUTER-BASED METHOD FOR MACROMOLECULAR ENGINEERING AND DESIGN
    • 一种用于大分子工程和设计的基于计算机的方法
    • WO0116810A3
    • 2002-05-02
    • PCT/EP0008504
    • 2000-08-31
    • EUROPEAN MOLECULAR BIOLOGY LAB EMBLLACROIX EMMANUELSERRANO LUIS
    • LACROIX EMMANUELSERRANO LUIS
    • C07K1/00G06F17/50
    • C07K1/00G06F19/16
    • The present invention relates to a system and method for engineering and designing a macromolecule. An experimentally determined or de novo atomic structure that corresponds to the macromolecule is identified. The atomic structure is composed of building blocks. When the macromolecule is a peptide or a protein, the building blocks are amino acid residues. A target subset of the building blocks in the atomic structure to be optimized is identified. The coordinates of those building blocks that are not in the target subset are fixed. For each building block in the target subset, a large number of potential conformers is sampled. Each conformer to be sampled is substituted into the atomic structure and tested against an energy function that includes the equivalent energy of the conformer in a reference state and comprises at least one entropic term. Combinations of conformers that best satisfy an interaction energy function are identified.
    • 本发明涉及一种用于工程设计大分子的系统和方法。 确定对应于大分子的实验确定的或从未确定的原子结构。 原子结构由构建块组成。 当大分子是肽或蛋白质时,构建单元是氨基酸残基。 识别要优化的原子结构中的构建块的目标子集。 不在目标子集中的构件块的坐标是固定的。 对于目标子集中的每个构建块,对大量潜在构象进行采样。 要采样的每个构象异构体被替换为原子结构,并针对包括构象异构体在参考状态中的等效能量的能量函数进行测试,并且包括至少一个熵项。 确定最能满足相互作用能量函数的构象异构体的组合。