Use of augmented Lagrangians in the calculation of molecular conformations by distance geometry.
Use of augmented Lagrangians in the calculation of molecular conformations by distance geometry.
复制标题
使用增广拉格朗日量通过距离几何计算分子构象。
DOI：
10.1021/ci00059a001
复制
发表时间：
1988
期刊：
影响因子：
--
通讯作者：
Peng,JW
中科院分区：
文献类型：
--
作者：
Crippen,GM;Smellie,AS;Peng,JW
距离几何是一种广泛用于寻找原子坐标的技术，该原子坐标与给定的原子间距离上界和下界一致。它之所以成功，是因为它随机选择了一些相对较好的“试验坐标”，这些坐标同时考虑了整个分子和所有的约束。通常，这些试验坐标必须通过最小化惩罚函数来细化，直到结构与原始边界一致。在这里，我们提出了一种替代最小化的惩罚函数，它的优点是更精确地满足的界限，更清楚地显示时，thebounds是相互矛盾的，并同时优化的目标函数的精确满足的界限。
Distance geometry is a technique widely used to find atomic coordinates that agree with given upper and lower bounds on the interatomic distances. It is successful because it chooses atrandom some relatively good “trial coordinates” that take into account the whole molecule and all constraints at once. Customarily, these trial coordinates must be refined by minimizing a penalty function until the structure agrees with the original bounds. Here we present an alternative to minimizing the penalty function, which has the advantage of more precisely satisfying the bounds, showing more clearly when thebounds are mutually contradictory, and simultaneously optimizing an objective function subject to precise satisfaction of the bounds.