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GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design.

Carsten KutznerChristian KniepAustin CherianLudvig NordstromHelmut GrubmüllerBert L. de GrootVytautas Gapsys
Published in: J. Chem. Inf. Model. (2022)
Keyphrases
  • drug design
  • building blocks
  • protein structure prediction
  • protein protein interactions
  • drug discovery
  • essential proteins
  • graph theory
  • quantitative structure activity
  • databases
  • high accuracy
  • network topology