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A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations.

Vincent KräutlerWilfred F. van GunsterenPhilippe H. Hünenberger
Published in: J. Comput. Chem. (2001)
Keyphrases
  • learning algorithm
  • objective function
  • database systems
  • state space
  • optimal solution
  • np hard
  • distance transform