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Prediction of binding poses to FXR using multi-targeted docking combined with molecular dynamics and enhanced sampling.

Soumendranath BhakatEmil ÅbergPär Söderhjelm
Published in: J. Comput. Aided Mol. Des. (2018)
Keyphrases
  • molecular dynamics
  • hiv protease
  • scientific data
  • high performance computing
  • fluid flow
  • molecular dynamics simulations
  • coarse grained
  • data analysis