ARP/wARP's model-building algorithms.: I.: The main chain
ARP/wARP's model-building algorithms.: I.: The main chain
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DOI：
10.1107/s0907444902005462
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发表时间：
2002-06-01
影响因子：
2.2
通讯作者：
Lamzin, VS
中科院分区：
文献类型：
--
作者：
Morris, RJ;Perrakis, A;Lamzin, VS
的阿普/wARP软件套件的自动建模功能的算法。从一组给定的原子中找到最可能的一组Calpha原子被公式化为一个约束整数规划问题。目标函数是观察到的和预期的链构象之间的匹配的密度加权分数。图搜索算法，找到解决这个问题的一种有效的方式。
Algorithms underlying the automatic model-building functionality of the ARP/wARP software suite are presented. Finding the most likely set of Calpha atoms from a given set of atoms is formulated as a constrained integer programming problem. The objective function is a density-weighted score for the match between observed and expected chain conformation. Graph-search algorithms are presented that find solutions to this problem in an efficient manner.