Abstract:
Using molecular dynamics simulation at different pH levels, changes in the conformations of homogeneous polypeptides located singly or in pairs inside a carbon nanotube were studied. The radial distributions of the density of polypeptide atoms, the distribution of macrochain atoms along the nanotube axis, and the dependences of various components of the potential energy of the nanosystem were calculated. At the isoelectric point, the polypeptides were located in the central part of the carbon nanotube, spreading out along its walls. As the pH level deviated from the isoelectric point, the polypeptide located singly inside the carbon nanotube first unfolded and stretched along its axis, and when almost all links of the macromolecule acquired an electric charge, it exited the nanotube. Polypeptides located in pairs inside the carbon nanotube repelled each other with a change in the pH value and shifted to opposite ends of the nanotube, being released from it.
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