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Probing the Binding Pathway of BRACO19 to a Parallel-Stranded Human Telomeric G-Quadruplex Using Molecular Dynamics Binding Simulation with AMBER DNA OL15 and Ligand GAFF2 Force Fields.

Babitha MachireddyGurmannat KalraSubash JonnalagaddaKandalam RamanujacharyChun Wu
Published in: J. Chem. Inf. Model. (2017)
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • high performance computing
  • scientific data
  • protein folding
  • computer vision
  • fluid flow
  • databases
  • binding sites