Method for affinity scoring of peptide/protein complexes
    7.
    发明授权
    Method for affinity scoring of peptide/protein complexes 失效
    肽/蛋白复合物的亲和力评分方法

    公开(公告)号:US08538706B2

    公开(公告)日:2013-09-17

    申请号:US13270931

    申请日:2011-10-11

    IPC分类号: G06F19/16 G06F19/18

    CPC分类号: G06F19/16 G06F19/18

    摘要: The present invention is related to a quantitative structure-based affinity scoring method for peptide/protein complexes. More specifically, the present invention comprises a method that operates on the basis of a highly specific force field function (e.g. CHARMM) that is applied to all-atom structural representations of peptide/receptor complexes. Peptide side-chain contributions to total affinity are scored after detailed rotameric sampling followed by controlled energy refinement. The method of the invention further comprises a de novo approach to estimate dehydration energies from the simulation of individual amino acids in a solvent box filled with explicit water molecules and applying the same force field function as used to evaluate peptide/receptor complex interactions.

    摘要翻译: 本发明涉及肽/蛋白复合物的基于定量结构的亲和评分方法。 更具体地说,本发明包括一种基于应用于肽/受体复合物的全原子结构表示的高度特异性的力场函数(例如CHARMM)来操作的方法。 在详细的旋转异构体取样之后进行受控能量细化,对总亲和力的肽侧链贡献进行评分。 本发明的方法还包括从填充有显性水分子的溶剂盒中的各个氨基酸的模拟估算脱水能量并应用用于评估肽/受体复合物相互作用的相同的力场函数的从头方法。