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The Effect of Hydrostatic Pressure on Protein Crystals Investigated by Molecular Simulation

  • Conference paper
Modelling of Biomolecular Structures and Mechanisms

Part of the book series: The Jerusalem Symposia on Quantum Chemistry and Biochemistry ((JSQC,volume 27))

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Abstract

The effect of hydrostatic pressure on protein crystal structures is examined with molecular simulation. Four 1 ns molecular dynamics simulations of bovine pancreatic trypsin inhibitor in a crystal unit cell have been performed at solvent densities corresponding to 32%, 36%, 40%, and 44% solvent. Electrostatic interactions in the crystalline environment were treated rigorously with Ewald sums. The effect of varying the solvent density at constant unit cell volume is analyzed with respect to changes in protein structure, atomic fluctuations, solvation, and crystal packing. The results indicate the solvent density range 36–40% gives excellent overall agreement with high resolution crystallographic data (~O.3Å rms backbone deviation). The low density (32%) and high density (44%) simulations have larger deviations.

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Author information

Authors and Affiliations

  1. Department of Chemistry, Duke University, Durham, NC, 27706, USA

    Darrin M. York

  2. a Division of MCNC, North Carolina Supercomputing Center, RTP, NC, 27709-12889, USA

    Darrin M. York

  3. Department of Chemistry, University of North Carolina, Chapel Hill, NC, 27599-3290, USA

    Lee G. Pedersen

  4. National Institute of Environmental Health Sciences, Research Triangle Park, NC, 27709, USA

    Tom A. Darden & Lee G. Pedersen

Authors
  1. Darrin M. York
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  2. Tom A. Darden
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  3. Lee G. Pedersen
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Editor information

Editors and Affiliations

  1. Fondation Edmond de Rothschild, Institut de Biologie Physico-Chimique, Paris, France

    A. Pullman  & B. Pullman  & 

  2. The Israel Academy of Sciences and Humanities, Jerusalem, Israel

    J. Jortner

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© 1995 Springer Science+Business Media Dordrecht

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York, D.M., Darden, T.A., Pedersen, L.G. (1995). The Effect of Hydrostatic Pressure on Protein Crystals Investigated by Molecular Simulation. In: Pullman, A., Jortner, J., Pullman, B. (eds) Modelling of Biomolecular Structures and Mechanisms. The Jerusalem Symposia on Quantum Chemistry and Biochemistry, vol 27. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-0497-5_17

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  • DOI: https://doi.org/10.1007/978-94-011-0497-5_17

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-4222-2

  • Online ISBN: 978-94-011-0497-5

  • eBook Packages: Springer Book Archive

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