通过模拟退火实现底物与蛋白质的自动对接。
Automated docking of substrates to proteins by simulated annealing.
作者信息
Goodsell D S, Olson A J
机构信息
Department of Molecular Biology, Research Institute of Scripps Clinic, La Jolla, California 92037.
出版信息
Proteins. 1990;8(3):195-202. doi: 10.1002/prot.340080302.
PMID:2281083
Abstract
The Metropolis technique of conformation searching is combined with rapid energy evaluation using molecular affinity potentials to give an efficient procedure for docking substrates to macromolecules of known structure. The procedure works well on a number of crystallographic test systems, functionally reproducing the observed binding modes of several substrates.
摘要
构象搜索的大都会技术与使用分子亲和势的快速能量评估相结合，从而给出一种将底物对接至已知结构大分子的有效方法。该方法在多个晶体学测试系统上效果良好，能从功能上重现几种底物观察到的结合模式。
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