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Computer Assisted Modeling Contributions of Computational Approaches to Elucidating Macromolecular Structure and Function (1987) / Chapter Skim
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10 Conclusions and Recommendations
Pages 154-159

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From page 154...
... Some promising results have been obtained in predicting the structural and thermodynamic consequences of local changes in amino acid sequences. Exciting new techniques make it possible to calculate free energies directly by perturbation methods.
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From page 155...
... When applied to globular proteins, this approach has yielded results which, although of relatively low resolution, have proved useful in guiding experiments in pursuit of more definitive data from crystallographic or nuclear magnetic resonance (NMR) techniques.
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From page 156...
... 8. The explosive growth in the number of known nucleic acid sequences and hence protein prunary sequences will continue to accelerate with or without implementation of the human genome project in the United States.
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From page 157...
... A permanent national facility should be put in place as soon as possible, and considerable attention should be given to developing a data storage format that facilitates data retrieval. There should be no direct charges to the user.
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From page 158...
... 4. We recommend in the strongest terms expanding the supercomputer initiative, funding of computer networks, improving access by the scientific community to the existing supercomputer centers at the national laboratories, upgrading those centers, and providing individual research grants for purchasing PSCs.
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From page 159...
... Strengthening these efforts will assist the department's Office of Health and Environmental Research to assess the potential health and environmental effects of chemicals involved in energy pro cesses. Each of our recommendations involves developing some centralized activity.
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Key Terms

  • structural biology
  • acid sequences
  • sequence data
  • computer network
  • nucleic acids

  • data bank
  • molecular dynamics
  • macromolecular structure
  • proved useful
  • national computer

  • amino acid
  • challenging task
  • structural homology
  • immense applied
  • covalent modification

  • macromolecular interactions
  • magnet technology
  • national facility
  • nuclear magnetic
  • pro cesses

  • structures elucidated
  • network include
  • glycosylated proteins
  • thousand protein
  • genome project

  • linear growth
  • efforts based
  • frequently incapable
  • postdoctoral fellow
  • protein data


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