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Updated: Jul 19, 2026

Determination of Protein-ligand Interactions Using Differential Scanning Fluorimetry
13:26

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Published on: September 13, 2014

质子与蛋白质结合:pK(a) 使用明确和隐性溶剂模型进行计算.

Thomas Simonson1, Jens Carlsson, David A Case

  • 1Laboratoire de Biochimie (UMR7654 du CNRS), Department of Biology, Ecole Polytechnique, 91128 Palaiseau, France. thomas.simonson@polytechnique.fr

Journal of the American Chemical Society
|April 1, 2004
PubMed
概括

分子动力学自由能量模拟准确地预测了蛋白质pKa转移. 隐式溶剂模型,如泛化的Born (GB) 模型,显示出计算这些转移的前景,即使是复杂的蛋白质重组.

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