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Effects of pressure on the structure of metmyoglobin: molecular dynamics predictions for pressure unfolding through a
W B Floriano1, M A Nascimento, G B Domont
1Materials and Process Simulation Center, Beckman Institute, Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena 91125, USA.
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).