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1. 发明授权

US06622094B2 Method for determining relative energies of two or more different molecules 失效
标题翻译：确定两个或多个不同分子的相对能量的方法
公开(公告)号：US06622094B2
公开(公告)日：2003-09-16
申请号：US08601734
申请日：1996-02-15
申请人： W. Clark Still , Quentin McDonald
发明人： W. Clark Still , Quentin McDonald
IPC分类号： G06F1750
CPC分类号： C07K1/00 , G06F19/16 , G06F19/701 , G06F19/704
摘要： The present invention provides for a method for selecting a molecule for a population which comprises: a) selecting a first molecule with a conformation characterized by a particular set of coordinates that define the position of each atom in the first molecule; b) determining the energy of the first molecule; c) transforming the coordinates of the first molecule to the coordinates of a second structurally distinct molecule to produce a particular conformation of the second molecule characterized by a particular set of coordinates that define the position of each atom in the second molecule; d) determining the energy of the second molecule; thus, selecting either the first molecule or the second molecule for the population based on their relative energies. The selected molecule may be redefined as the first molecule and the procedure repeated iteratively so as to obtain a population of first molecules and a population of second molecules. Based on the populations, the free energy difference between the first molecule and the second molecule may be determined.
摘要翻译：本发明提供了一种用于选择群体分子的方法，其包括：a）选择具有由定义第一分子中每个原子的位置的特定坐标系表征的构象的第一分子; b）确定第一分子的能量; c）将第一分子的坐标转换为第二结构不同分子的坐标以产生第二分子的特定构象，其特征在于定义第二分子中每个原子的位置的特定坐标系; d）确定第二分子的能量; 因此，基于它们的相对能量，为群体选择第一分子或第二分子。所选择的分子可以被重新定义为第一分子，并且该过程重复地重复以获得第一分子和第二分子群体的群体。基于群体，可以确定第一分子和第二分子之间的自由能差异。

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