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Discovery of novel Glutaminase allosteric inhibitors through drug repurposing and comparative MMGB/PBSA and molecular dynamics simulation.

Rimsha YousafAfifa NavidSyed Sikander Azam
Published in: Comput. Biol. Medicine (2022)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • scientific data
  • high performance computing
  • protein folding
  • fluid flow
  • data generation
  • database
  • data mining
  • data management
  • computing resources