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1. 发明申请

US20110137617A1 METHOD FOR GENERATING INFORMATION RELATED TO THE MOLECULAR STRUCTURE OF A BIOMOLECULE 有权
标题翻译：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。

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