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Crystal molecular dynamics simulations to speed up MM/PB(GB)SA evaluation of binding free energies of di-mannose deoxy analogs with P51G-m4-Cyanovirin-N.

Ivan I. VorontsovOsamu Miyashita
Published in: J. Comput. Chem. (2011)
Keyphrases
  • molecular dynamics simulations
  • simulated annealing
  • molecular dynamics
  • graph cuts
  • evolutionary algorithm
  • query processing
  • motion estimation
  • building blocks
  • fine grained
  • energy function