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Exploring Phase-Transfer Catalysis with Molecular Dynamics and 3D/4D Quantitative Structure-Selectivity Relationships.

James L. MelvilleKevin R. J. LovelockClaire WilsonBryan AllbuttEdmund K. BurkeBarry LygoJonathan D. Hirst
Published in: J. Chem. Inf. Model. (2005)
Keyphrases
  • molecular dynamics
  • management system
  • building blocks
  • scientific data
  • high performance computing