分子结合：在水的影响下。
Molecular binding: Under water's influence.
出版信息
Nat Chem. 2010 Nov;2(11):906-7. doi: 10.1038/nchem.885.
Abstract
Hydration is known to affect molecular recognition processes, such as between protein and ligand. Now, theoretical simulations have provided thermodynamic insight into cavity–ligand binding, and revealed how it is predominantly driven by the behaviour of the few surrounding water molecules.
摘要
水合作用已知会影响分子识别过程，例如蛋白质和配体之间的识别。现在，理论模拟为腔-配体结合提供了热力学见解，并揭示了它主要是由少数周围水分子的行为驱动的。
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本文引用的文献
1
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2
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J Am Chem Soc. 2010 Sep 1;132(34):12091-7. doi: 10.1021/ja1050082.
3
Prediction of the water content in protein binding sites.蛋白质结合位点中含水量的预测。
J Phys Chem B. 2009 Oct 8;113(40):13337-46. doi: 10.1021/jp9047456.
4
A dry ligand-binding cavity in a solvated protein.溶剂化蛋白质中的干性配体结合腔。
Proc Natl Acad Sci U S A. 2008 Apr 29;105(17):6296-301. doi: 10.1073/pnas.0709844105. Epub 2008 Apr 21.
5
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J Am Chem Soc. 2008 Mar 5;130(9):2817-31. doi: 10.1021/ja0771033. Epub 2008 Feb 12.
6
Water in nonpolar confinement: from nanotubes to proteins and beyond.非极性受限环境中的水：从纳米管到蛋白质及其他。
Annu Rev Phys Chem. 2008;59:713-40. doi: 10.1146/annurev.physchem.59.032607.093815.
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8
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9
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