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Computationally Efficient and Accurate Enantioselectivity Modeling by Clusters of Molecular Dynamics Simulations.

Hein J. WijmaSiewert J. MarrinkDick B. Janssen
Published in: J. Chem. Inf. Model. (2014)
Keyphrases
  • computationally efficient
  • molecular dynamics simulations
  • clustering algorithm
  • computational complexity
  • molecular dynamics
  • building blocks