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    METHOD FOR GENERATING INFORMATION RELATED TO THE MOLECULAR STRUCTURE OF A BIOMOLECULE
    1.
    发明申请
    METHOD FOR GENERATING INFORMATION RELATED TO THE MOLECULAR STRUCTURE OF A BIOMOLECULE 有权
    用于产生与生物分子的分子结构相关的信息的方法

    公开(公告)号：US20110137617A1

    公开(公告)日：2011-06-09

    申请号：US12959224

    申请日：2010-12-02

    申请人： Johan DESMET ,  Ignace Lasters ,  Dominique Vlieghe ,  Carlo Boutton ,  Philippe Stas ,  Jan Spriet

    发明人： Johan DESMET ,  Ignace Lasters ,  Dominique Vlieghe ,  Carlo Boutton ,  Philippe Stas ,  Jan Spriet

    IPC分类号： G06F17/50

    CPC分类号： G06F19/16 ,  B01J2219/00689 ,  B01J2219/00695 ,  B01J2219/007 ,  B01J2219/0072 ,  B01J2219/00722 ,  B01J2219/00725 ,  B01J2219/00731 ,  C07K1/00 ,  C07K2299/00 ,  C40B40/06 ,  C40B40/10 ,  C40B40/12

    摘要： A method for generating information related to the molecular structure of a biomolecule, comprising the steps of: (a) receiving a three-dimensional representation of said molecular structure, comprising a first set of residue portions and a template; and (b) modifying the representation of step (a) by at least one optimization cycle. Each optimization cycle comprises the steps of: (b1) perturbing a first representation of the molecular structure by modifying the structure of one or more of the first set of residue portions; (b2) relaxing the perturbed representation by optimizing the structure of one or more of the non-perturbed residue portions of the first set with respect to the one or more perturbed residue portions; (b3) evaluating the perturbed and relaxed representation of the molecular structure by using an energetic cost function and replacing the first representation by the perturbed and relaxed representation if the latter's global energy is more optimal than that of the first representation; and the method further comprises the steps of (c) terminating the optimization process according to step (b) when a predetermined termination criterion is reached; and (d) outputting to a storage medium or to a consecutive method a data structure comprising information extracted from step (b).

    摘要翻译： 一种用于产生与生物分子的分子结构相关的信息的方法，包括以下步骤：（a）接收所述分子结构的三维表示，包括第一组残基部分和模板; 和（b）通过至少一个优化周期来修改步骤（a）的表示。 每个优化周期包括以下步骤：（b1）通过修改第一组残留部分中的一个或多个的结构扰乱分子结构的第一表示; （b2）通过相对于一个或多个扰动残余部分优化第一组的非扰动残余部分的一个或多个的结构来放松扰动表示; （b3）通过使用能量成本函数来评估分子结构的扰动和松弛表示，并且如果后者的全局能量比第一表示更为优化，则通过扰动和轻松表示来代替第一表示; 并且所述方法还包括以下步骤：（c）当达到预定的终止标准时，终止根据步骤（b）的优化过程; 以及（d）向存储介质或连续方法输出包括从步骤（b）提取的信息的数据结构。

    Apparatus and method for structure-based prediction of amino acid sequences
    4.
    发明授权
    Apparatus and method for structure-based prediction of amino acid sequences 有权
    氨基酸序列结构预测的装置和方法

    公开(公告)号：US08229721B1

    公开(公告)日：2012-07-24

    申请号：US10129513

    申请日：2000-11-03

    申请人： Johan Desmet ,  Ignace Lasters ,  Dominique Vlieghe ,  Carlo Boutton ,  Philippe Stas

    发明人： Johan Desmet ,  Ignace Lasters ,  Dominique Vlieghe ,  Carlo Boutton ,  Philippe Stas

    IPC分类号： G06G7/48 ,  G01N33/48 ,  G06F19/00

    CPC分类号： G06F19/16

    摘要： The invention provides methods and apparatus for analyzing a protein structure by A) receiving a reference structure (A) forming a three dimensional representation of a protein; B) substituting into the structure of (A) a pattern with amino-acids different from the one of the protein; C) optimizing the conformation of (A) substituted by pattern of (B); D) assessing the energetic compatibility (EC) of the pattern of (B) within the context of the structure of (A) being structurally optimized in (C) with respect to the pattern, by comparing the global energy of the substituted and optimized protein structure with the global energy of the non-substituted reference structure; and E) storing a value reflecting the EC of the pattern together with information related to the structure of the pattern in the form of an energetic compatibility object (ECO).

    摘要翻译： 本发明提供了通过A）接收形成蛋白质的三维表示的参考结构（A）来分析蛋白质结构的方法和装置; B）用不同于蛋白质的氨基酸取代（A）结构的结构; C）优化（A）由（B）的图案取代的构象; D）通过比较取代和优化的蛋白质的全球能量，评估在（A）的结构的上下文中（B）的模式的能量相容性（EC）在（C）中相对于模式在结构上优化 具有非取代参考结构的全球能量结构; 以及E）将反映所述图案的EC的值与能量兼容对象（ECO）形式的与所述图案的结构有关的信息一起存储。