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Accurate Binding Configuration Prediction of a G-Protein-Coupled Receptor to Its Antagonist Using Multicanonical Molecular Dynamics-Based Dynamic Docking.

Gert-Jan BekkerMitsugu ArakiKanji OshimaYasushi OkunoNarutoshi Kamiya
Published in: J. Chem. Inf. Model. (2021)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • high performance computing
  • hiv protease
  • protein folding
  • scientific data
  • contact map
  • databases
  • fine grained
  • sequence analysis
  • fluid flow
  • subcellular localization