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Pressure-dependent transition in protein dynamics at about 4kbar revealed by molecular dynamics simulation

Lars Meinhold and Jeremy C. Smith

  • Computational Molecular Biophysics, Interdisciplinary Center for Scientific Computing (IWR), University of Heidelberg, Im Neuenheimer Feld 368, D-69120 Heidelberg, Germany

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Phys. Rev. E 72, 061908 – Published 13 December, 2005

DOI: https://doi.org/10.1103/PhysRevE.72.061908

Abstract

Molecular dynamics simulations of a crystalline protein, Staphylococcal nuclease, over the pressure range 1barto15kbar reveal a qualitative change in the internal protein motions at ≈4kbar. This change involves the existence of two linear regimes in the mean-square displacement for internal protein motion, ⟨u2⟩(P) with a twofold decrease in the slope for P>4kbar. The major effect of pressure on the dynamics is a loss, with increasing pressure of large amplitude, collective protein modes below 2THz effective frequency, accompanied by restriction of large-scale solvent translational motion.

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Outline

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Phys. Rev. E 72, 061908– Published 13 December, 2005
  • Received 29 July 2005

© 2005 American Physical Society

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