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receptor using structure-based virtual screening, molecular dynamics simulation and MMPBSA approaches.

Sobia Ahsan HalimMuhammad WaqasAyesha AsimMajid KhanAjmal KhanAhmed Al-Harrasi
Published in: Comput. Biol. Medicine (2022)
Keyphrases
  • molecular dynamics
  • drug discovery
  • molecular dynamics simulations
  • databases
  • virtual screening
  • bayesian networks
  • power consumption
  • numerical simulations
  • high performance computing
  • fluid flow