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Conformers, properties, and docking mechanism of the anticancer drug docetaxel: DFT and molecular dynamics studies.

Chuancai SunLijuan ZhuChao ZhangCe SongCuihong WangMeiling ZhangYaoming XieHenry F. Schaefer III
Published in: J. Comput. Chem. (2018)
Keyphrases
  • molecular dynamics
  • scientific data
  • molecular dynamics simulations
  • management system
  • high performance computing
  • databases
  • data warehouse
  • fine grained