Woodcock S, Henrissat B, Sugiyama J
Centre de Recherches sur les Macromolécules Végétales, CNRS, Grenoble, France.
Biopolymers. 1995 Aug;36(2):201-10. doi: 10.1002/bip.360360208.
A method for the docking of ligands to crystalline surfaces using molecular mechanics was developed and applied to study the molecular features of the adsorption of Congo Red to cellulose crystals. The docking procedure was based on a grid search exploring the surface repeat unit of the cellulose crystals using several orientations of Congo Red at each grid point. Results suggest a preferential adsorption of Congo Red onto certain faces of the cellulose crystals and that the lower energy conformers have a similar positioning and orientation with respect to the cellulose chains at the surface repeat unit.
开发了一种使用分子力学将配体与晶体表面对接的方法，并将其应用于研究刚果红在纤维素晶体上吸附的分子特征。对接过程基于网格搜索，在每个网格点使用刚果红的几种取向探索纤维素晶体的表面重复单元。结果表明刚果红优先吸附在纤维素晶体的某些面上，并且能量较低的构象异构体在表面重复单元处相对于纤维素链具有相似的定位和取向。
