Left: The structure of peptide hormone insulin, displaying the A-chain (gold) and the B-chain (silver). The titrable groups of the molecule in the pH range from 1 to 7 are highlighted. Right: The structural ensembles from atomistic simulations show that pH-induced protonation changes of insulin critically affect its conformational flexibility. From top to bottom the number of protonated sites was increased to match displayed pH values.
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© 2012, Max Planck Institute for Biophysical Chemistry, Göttingen