高分子
分子
化学
结合位点
分子力学
小分子
选择性
组合化学
生物物理学
生物化学
生物
有机化学
催化作用
作者
Christopher A. Reynolds,Rebecca C. Wade,P. J. Goodford
出处
期刊:Journal of Molecular Graphics
[Elsevier]
日期:1989-06-01
卷期号:7 (2): 103-108
被引量:35
标识
DOI:10.1016/s0263-7855(89)80013-x
摘要
A computational procedure is described for investigating potential binding sites of a target macromolecule for their ability to bind both a reduced probe molecule and an oxidized probe molecule. The interaction energies are obtained using a molecular mechanics method and can be displayed as three-dimensional (3D) energy contours, indicating regions of the target molecule that may have favorable interactions with the probe molecule. Differences in the interaction energies of the oxidized and reduced probe with the target can also be plotted as contours, indicating regions that are selective for the reduced probe. These selectivity contours can be used to show whether the macromolecule is a potential target for bioreductive agents. The method has been applied to the chicken liver dihydrofolate reductase enzyme and has indicated new binding regions that may be suitable binding sites for bioreductive agents.
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