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    • 10. 发明申请
    • APPARATUS AND METHOD FOR STRUCTURE-BASED PREDICTION OF AMINO ACID SEQUENCES
    • 用于氨基酸序列的结构预测的装置和方法
    • WO0137147A3
    • 2002-07-04
    • PCT/EP0010923
    • 2000-11-03
    • ALGONOMICS NVDESMET JOHANLASTERS IGNACEVLIEGHE DOMINIQUEBOUTTON CARLOSTAS PHILIPPE
    • DESMET JOHANLASTERS IGNACEVLIEGHE DOMINIQUEBOUTTON CARLOSTAS PHILIPPE
    • G06F19/16G06F17/50G06F19/00
    • G06F19/16
    • A. Receiving a reference (3D) structure for a protein. B. Substituting into the reference structure of step (A) a pattern, whereby the said pattern consists of one or more of the moduled residue positions defined in step (A), each carrying a particular amino acid residue type in a fixed conformation, and the one or more amino acid residue types of the said pattern are replacing the corresponding amino acid residue types present in the reference structure. C. Optimizing the global conformation of the reference structure of step (A) being substituted by the pattern of step (B). D. Assessing the energetic compatibility of the pattern defined in step (B) within the context of the reference structure defined in step (A) being structurally optimized in step (C) with respect to the said pattern, by way of comparing the global energy of the substituted and optimized protein structure with the global energy of the non-substituted reference structure.
    • A.接收蛋白质的参考(3D)结构。 B.将步骤(A)的参考结构代入模式,其中所述模式由步骤(A)中定义的一个或多个模块化残基位置组成,每个载体具有固定构象的特定氨基酸残基类型,以及 所述图案的一个或多个氨基酸残基类型替换参考结构中存在的相应氨基酸残基类型。 C.优化步骤(A)的参考结构的全局构象由步骤(B)的模式代替。 D.在步骤(C)中定义的参考结构的上下文中评估步骤(B)中定义的模式的能量相容性在步骤(C)中相对于所述模式在结构上优化,通过比较全局能量 的取代和优化的蛋白质结构与未取代的参考结构的全局能量。