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在水溶性自组装囊中模拟基复合的混合显式隐式溶解方法

Henrik Daver1, Andrés G Algarra2, Julius Rebek3,4

  • 1Department of Organic Chemistry, Arrhenius Laboratory , Stockholm University , SE-106 91 Stockholm , Sweden.

Journal of the American Chemical Society
|September 7, 2018
PubMed
概括

计算化学准确地预测了基于的洞膜如何在水中结合疏水客. 一个精细的溶解模型改善了结合的自由能量计算,与1:1和2:1复合物的实验趋势相匹配.

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