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(A) Cyclo-(YNPFEEGG) was simulated using AMBER-96, AMBER-99SB-ILDN, AMBER-03, OPLS-AA/L, GROMOS-53a6 and RSFF1.171 (B) Previous NMR results suggested the cyclic peptide adopted one dominant structure in water.228 Simulations showed that the cyclic peptide formed multiple conformations that do not recapitulate the NMR-derived structural model well. The results might suggest further re-parameterization of the force fields is needed, assuming the NMR structure is accurate.
