A helical peptide confined in metal-organic frameworks: Microscopic insight from molecular simulation

We report a molecular simulation study to investigate a helical peptide (β-adrenoceptor) confined in two metal-organic frameworks (MOFs) namely IRMOF-74-II and -III. Reversible structural transformation between the major (α-helix and 310-helix) and minor structures (bend, turn and coil) of the confined peptide is observed. In IRMOF-74-II, the peptide is over-confined and the helicity is lower compared to that in bulk water; however, the helicity...