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complete_nsp13structures

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MeetEU_Project.pdf

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README.md

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2022--2023-Heidelberg-Team-1

Team members:

  • Anastasiya Vladimirova
  • Wangjun Hu
  • Duc Thien Bui
  • Darius Szablowski

Tools used in our pipeline:

Binding Pocket prediction:

Toxicology prediction:

  • eToxPred

Docking Tools:

  • AutoDock Vina
  • EnzyDock
  • Schrödinger suite
    • Glide

MD-simulations

  • Gromacs

Ligand Optimization:

  • AutoGrow 4

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