Figure 2. Enhanced sampling MD simulations of the membrane permeation process of cyclic peptides. (IMAGE)
Caption
(Top) Conformational ensembles of three cyclic peptides (CP1, DP1, and MP1) inside, at the interface, and outside the lipid membrane projected onto the first and second principal components (PC1 and PC2). (Bottom) Five representative peptide conformations (including closed and open forms) and corresponding backbone hydrogen bonding patterns.
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Nature Communications
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