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A Simplified Myoglobin Model for Molecular Dynamics Calculations

  • Federico Filomia
  • Noelia Faginas Lago
Part of the Lecture Notes in Computer Science book series (LNCS, volume 3980)

Abstract

The Myoglobin active site has been investigated using Molecular dynamics means in order to model its behaviour as gas molecules carrier. The simulations carried out using the Dl_poly package and the Dreiding force field were able to rationalize some of the observed properties of the system and well compared with DFT results.

Keywords

Molecular Dynamics Calculation Heme Group Aromatic Nitrogen Dreiding Force Field Heme System 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

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    Stephen, L., Mayo, S.L., Olafson, B.D., Goddard III, W.A.: Dreiding: A generic force field for molecular simulations. J. Phys. Chem. 94, 8897–8909 (1990)CrossRefGoogle Scholar
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    Rovira, C., Ballone, P., Parrinello, M.: A density functional study of iron-porphyrin complexes. Chem. Phys. Lett. 271, 247–250 (1997)CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 2006

Authors and Affiliations

  • Federico Filomia
    • 1
  • Noelia Faginas Lago
    • 1
  1. 1.Department of ChemistryUniversity of PerugiaPerugia

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