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Discovering inhibitors of TEAD palmitate binding pocket through virtual screening and molecular dynamics simulation.

Yimin LiYaqi LiChao NingJianda YueCheng ZhangXiao HeYing WangZhonghua Liu
Published in: Comput. Biol. Chem. (2022)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • virtual screening
  • scientific data
  • high performance computing
  • drug discovery
  • protein folding
  • chemical structures
  • fluid flow
  • data mining
  • databases
  • early stage