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

Index: 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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Citation Number: 78

Abstract

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 ...