Structural Elucidation of Dendritic Host–Guest Complexes by X??ray Crystallography and Molecular Dynamics Simulations

…, K Pieterse, MAC Broeren, H Kooijman…

文献索引：Chang, Theresa; Pieterse, Koen; Broeren, Maarten A.C.; Kooijman, Huub; Spek, Anthony L.; Hilbers, Peter A.J.; Meijer Chemistry - A European Journal, 2007 , vol. 13, # 28 p. 7883 - 7889

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被引用次数: 19

摘要

Abstract The multiple monovalent binding of adamantyl–urea poly (propyleneimine) dendrimers with carboxylic acid–urea guests was investigated using molecular dynamics simulations and X-ray crystallography to better understand the structure and behavior of the dynamic multivalent complex in solution. The results from the two methods are consistent and suggest a preferred molecular picture of this complicated aggregate of multiple ...