Conformations and interactions of ACE inhibitor tripeptide in aqueous and DMSO solution by all-atom MD simulations and 2D-NMR spectra

Different behaviors of IEY were observed in different solvents. It was mostly at the “extended” state in water and can convert from “extended” to “folded” state in the MD simulations. However, in DMSO, IEY preferred the “more extended” state, and “folded” state cannot be observed. The interesting phenomena have been proven by the 2D-NOESY experiment. The NOESY results show good agreement with the MD simulations.