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Structure-based virtual screening of influenza virus RNA polymerase inhibitors from natural compounds: Molecular dynamics simulation and MM-GBSA calculation.

Zhe JinYing WangXiao-Fei YuQi-Qi TanShi-Shao LiangTai LiHong ZhangPang-Chui ShawJian WangChun Hu
Published in: Comput. Biol. Chem. (2020)
Keyphrases
  • molecular dynamics
  • drug discovery
  • scientific data
  • molecular dynamics simulations
  • high performance computing
  • virtual screening
  • machine learning
  • data mining
  • knn
  • data warehouse
  • binding sites
  • fluid flow