Molecular Dynamics Simulations of Proteins and Protein-Protein Complexes

  • J. E. Wampler
  • D. E. Stewart
  • S. L. Gallion
Part of the Springer Proceedings in Physics book series (SPPHY, volume 45)


Advances in supercomputer technology have allowed problems involving the structure and energetics of biologically relevent macromolecules (proteins and nucleic acids) to be studied using computational methods such as molecular mechanics and molecular dynamics. In this paper, a major type of biological macromolecules, proteins, is briefly described and the empirical force fields which are used to study them at the atomic level are discussed. Results are summarized which show that supercomputer versions of molecular mechanics/dynamics programs can allow effective modeling of large proteins and protein complexes, useful prediction of protein structures based on existing structure data bases, and considerable insight into the nature of the interaction of proteins on the picosecond time scale.


Molecular Dynamic Simulation Force Field Dihedral Angle Neighbor List Electron Transport Protein 
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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Copyright information

© Springer-Verlag Berlin Heidelberg 1990

Authors and Affiliations

  • J. E. Wampler
    • 1
  • D. E. Stewart
    • 1
  • S. L. Gallion
    • 1
  1. 1.School of Chemical Sciences and Advanced Computational Methods CenterUniversity of GeorgiaAthensUSA

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