Order parameters for macromolecules: application to multiscale simulation.

  title={Order parameters for macromolecules: application to multiscale simulation.},
  author={A. Singharoy and S. Cheluvaraja and P. Ortoleva},
  journal={The Journal of chemical physics},
  volume={134 4},
  • A. Singharoy, S. Cheluvaraja, P. Ortoleva
  • Published 2011
  • Chemistry, Medicine
  • The Journal of chemical physics
  • Order parameters (OPs) characterizing the nanoscale features of macromolecules are presented. They are generated in a general fashion so that they do not need to be redesigned with each new application. They evolve on time scales much longer than 10(-14) s typical for individual atomic collisions/vibrations. The list of OPs can be automatically increased, and completeness can be determined via a correlation analysis. They serve as the basis of a multiscale analysis that starts with the N-atom… CONTINUE READING

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