Pang L, Lucken E A, Weber J, Bernardinelli G
Département de Chimie Physique, Université de Genève, Switzerland.
J Comput Aided Mol Des. 1991 Aug;5(4):285-91. doi: 10.1007/BF00126663.
A molecular-graphics study has been performed in order to build and visualize the shape of cavities within different clathrates from X-ray diffraction data [e.g. Dianin's compound, Werner complexes Ni(SCN)2(3-methylpyridine)4, Fe(acetylacetonate)3 and Ni(ethylxanthate)2(4,4'-dimethyl-2,2'-bipyridyl) complexes]. The algorithm of the solvent-accessible surfaces representation has been applied to a part of the whole crystal structure rather than to isolated host molecules, by using the MOLCAD molecular modeling package. This type of modelization has been found very efficient both to study the shape properties of the host cavities (cage or channel types) and to approach the structural features of the host/guest interactions.
为了根据X射线衍射数据构建并可视化不同包合物中的空洞形状，开展了一项分子图形学研究[例如，迪宁化合物、维尔纳配合物Ni(SCN)2(3 - 甲基吡啶)4、Fe(乙酰丙酮)3以及Ni(乙基黄原酸盐)2(4,4'-二甲基 - 2,2'-联吡啶)配合物]。通过使用MOLCAD分子建模软件包，溶剂可及表面表示算法被应用于整个晶体结构的一部分，而非孤立的主体分子。已发现这种类型的建模对于研究主体空洞的形状特性（笼状或通道状）以及探讨主体/客体相互作用的结构特征都非常有效。
