Understanding binding affinity: a combined isothermal titration calorimetry/molecular dynamics study of the binding of a series of hydrophobically modified …

…, A Villa, AE Mark, JBFN Engberts

文献索引：Talhout, Reinskje; Villa, Alessandra; Mark, Alan E.; Engberts, Jan B. F. N. Journal of the American Chemical Society, 2003 , vol. 125, # 35 p. 10570 - 10579

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被引用次数: 78

摘要

The binding of a series of p-alkylbenzamidinium chloride inhibitors to the serine proteinase trypsin over a range of temperatures has been studied using isothermal titration (micro) calorimetry and molecular dynamics simulation techniques. The inhibitors have small structural variations at the para position of the benzamidinium ion. They show small differences in relative binding affinity but large compensating differences in enthalpy and ...