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Updated: Jun 20, 2026

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
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Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

连接体重组自由能量在蛋白质-连接体结合-亲缘关系预测中的重要性

Chao-Yie Yang1, Haiying Sun, Jianyong Chen

  • 1Department of Internal Medicine, University of Michigan, 1500 East Medical Center Drive, Ann Arbor, Michigan 48109, USA.

Journal of the American Chemical Society
|September 10, 2009
PubMed
概括

预测小分子结合亲和力对于药物设计至关重要. 包括连接体重组的自由能量显著改善了Smac模拟物与XIAP蛋白结合的计算预测.

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Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
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