Effects of pressure on the structure of metmyoglobin: molecular dynamics predictions for pressure unfolding through a molten globule intermediate. |
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Authors: | W. B. Floriano M. A. Nascimento G. B. Domont W. A. Goddard rd |
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Affiliation: | W. B. Floriano, M. A. Nascimento, G. B. Domont, and W. A. Goddard, 3rd |
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Abstract: | We investigated the pathway for pressure unfolding of metmyoglobin using molecular dynamics (MD) for a range of pressures (0.1 MPa to 1.2 GPa) and a temperature of 300 K. We find that the unfolding of metmyoglobin proceeds via a two-step mechanism native --> molten globule intermediate --> unfolded, where the molten globule forms at 700 MPa. The simulation describes qualitatively the experimental behavior of metmyoglobin under pressure. We find that unfolding of the alpha-helices follows the sequence of migrating hydrogen bonds (i,i + 4) --> (i,i + 2). |
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Keywords: | molecular dynamics molten globule myoglobin pressure unfolding |
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