NOVEL-APPROACH TO CALCULATION OF CONFORMATION - DISTANCE GEOMETRY
NOVEL-APPROACH TO CALCULATION OF CONFORMATION - DISTANCE GEOMETRY
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DOI：
10.1016/0021-9991(77)90112-7
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发表时间：
1977-01-01
影响因子：
4.1
通讯作者：
CRIPPEN, GM
中科院分区：
文献类型：
--
作者：
CRIPPEN, GM
本文考虑用一种不寻常的方法计算分子的构象，即在先验能量和几何约束下，提出所有原子间距离的矩阵D，然后计算相应的原子坐标。从距离几何的角度给出了D成立的充分必要条件。结果给出的数值方法进行这样的构象计算环己烷和胰蛋白酶抑制剂的试验。
This paper considers the calculation of the conformation of a molecule by the unusual means of proposing the matrixDof all interatomic distances subject to a priori energetic and geometric constraints, and then calculating the corresponding atomic coordinates. The necessary and sufficient conditions onDfrom distance geometry are cited. Results are given for trials of numerical methods for carrying out such conformational calculations on cyclohexane and trypsin inhibitor.