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Evaluation of interactions between the hepatitis C virus NS3/4A and sulfonamidobenzamide based molecules using molecular docking, molecular dynamics simulations and binding free energy calculations.

Jinhong RenTasneem M. VaidHyun LeeIsabel OjedaMichael E. Johnson
Published in: J. Comput. Aided Mol. Des. (2023)
Keyphrases
  • free energy
  • molecular dynamics simulations
  • molecular dynamics
  • molecular interactions
  • hepatitis c virus
  • hiv protease
  • belief propagation
  • computer vision
  • approximate inference
  • fixed point
  • computational methods