Abstract
The computer simulation technique of molecular dynamics is briefly reviewed. The validity of the force field and simulation protocol that is used, is demonstrated by a comparison of simulated and experimental results. Firstly, the population of different conformers of proline residues in the cyclic decapeptide antamanide in solution is analyzed. Good agreement with populations and average J-coupling values derived from NMR spectroscopy is observed. Secondly, the relative free enthalpies of complex formation between four para-substituted phenols and α-cyclodextrin in aqueous solution are computed. Here, the agreement with experiment is about 1.8 kJ mol-1.
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