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CHARMM-GUI DEER facilitator for spin-pair distance distribution calculations and preparation of restrained-ensemble molecular dynamics simulations.

Yifei QiJumin LeeXi ChengRong ShenShahidul M. IslamBenoît RouxWonpil Im
Published in: J. Comput. Chem. (2020)
Keyphrases
  • molecular dynamics simulations
  • molecular dynamics
  • multi agent systems
  • pairwise
  • data mining
  • data distribution
  • parallel algorithm
  • numerical simulations
  • ensemble methods
  • graphical user interface