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Rotamer decomposition and protein dynamics: Efficiently analyzing dihedral populations from molecular dynamics.

Hiroshi C. WatanabeMarcus ElstnerThomas Steinbrecher
Published in: J. Comput. Chem. (2013)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • high performance computing
  • scientific data
  • protein folding
  • dynamical systems
  • fluid flow
  • databases
  • energy efficiency