Conformational analysis by energy embedding
Conformational analysis by energy embedding
复制标题
通过能量嵌入进行构象分析
DOI：
10.1002/jcc.540030404
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发表时间：
1982
影响因子：
3
通讯作者：
G. Crippen
中科院分区：
文献类型：
--
作者：
G. Crippen
构象计算的距离几何方法已被证明在产生满足许多给定的原子间距离的长程约束的大分子结构方面非常有效。我现在提出了一个显着的扩展的方法，处理严格的几何约束，以及之前，同时也定位构象非常低的能量。该算法的主要特点是一个投影的分子从一个低能量构象在一个高维空间中的三维，以这样的方式，以扰动的能量尽可能少。在具有简单能量函数的非常小的系统上，用独立的方法完全探索了该方法的测试表明，有时可以达到能量的全局最小值。在每种情况下，最终的能量是非常低的，几何约束完全满足。
The distance geometry approach to conformational calculation has been shown to be very effective at producing large molecular structures satisfying many given, long‐range constraints on the interatomic distances. I now present a significant extension of the method that handles strictly geometric constraints as well as before while also locating conformers of very low energy. The main feature of the algorithm is a projection of the molecule from a low energy conformation in a high dimensional space to three dimensions in such a way as to perturb the energy as little as possible. Tests of the method on very small systems with simple energy functions completely explored by independent means show that the global minimum of energy is sometimes attained. In every case the final energy is very low, and geometric constraints are completely satisfied.
核磁共振的距离几何分析
DOI：
10.1111/j.1399-3011.1981.tb01978.x
发表时间：
1981
期刊：
International journal of peptide and protein research
影响因子：
--
作者：
Crippen,GM;Oppenheimer,NJ;Connolly,ML
通讯作者：
Connolly,ML