静电势分子表面
Electrostatic potential molecular surfaces.
作者信息
Weiner P K, Langridge R, Blaney J M, Schaefer R, Kollman P A
出版信息
Proc Natl Acad Sci U S A. 1982 Jun;79(12):3754-8. doi: 10.1073/pnas.79.12.3754.
Abstract
Color-coded computer graphics representations of the electrostatic potentials of trypsin, trypsin-inhibitor, prealbumin and its thyroxine complex, fragments of double-helical DNA, and a netropsin--DNA complex illustrate the electrostatic and topographic complementarity in macromolecule-ligand interactions. This approach is powerful in revealing intermolecular specificity and shows promise of having predictive value in drug design.
摘要
胰蛋白酶、胰蛋白酶抑制剂、前白蛋白及其甲状腺素复合物、双螺旋DNA片段以及纺锤菌素 - DNA复合物的静电势的彩色编码计算机图形表示，说明了大分子 - 配体相互作用中的静电和拓扑互补性。这种方法在揭示分子间特异性方面很强大，并显示出在药物设计中具有预测价值的前景。
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