Voronoi modeling: the binding of triazines and pyrimidines to L. casei dihydrofolate reductase.
Voronoi modeling: the binding of triazines and pyrimidines to L. casei dihydrofolate reductase.
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Voronoi 模型：三嗪和嘧啶与干酪乳杆菌二氢叶酸还原酶的结合。
DOI：
10.1021/jm00073a018
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发表时间：
1993
影响因子：
7.3
通讯作者：
Crippen,GM
中科院分区：
文献类型：
--
作者：
Bradley,MP;Crippen,GM
方法利用分子模拟量子（molecular Simulations’Quanta）生成分子的三维表示并获得坐标。这些分子被转换成线性化的形式，以方便以后的计算。然后按6-7中所述，为每个原子分配疏水性和摩尔折射率参数，使分子中所有原子的每个物理化学参数的总和接近分子值。概述了可用于挠性的构象的总体范围（不包括范德华相互作用禁止的构象）
MethodsMolecular Simulations’ Quanta was used to generate a 3-D representation of the molecules and to obtain coor-dinates. The molecules were converted to linearized form6 to facilitate future calculations. Eachatom is then assigned hydrophobicity and molar refractivity parameters as described in6-7, such that the sum of each physicochemical parameter over all atoms in a molecule approximates the molecular value. A summary of the global range of conformations available (excluding those conformations prohibited by van der Waals interactions) to the flexible