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 Ren, Tasneem M. Vaid, Hyun Lee, Isabel Ojeda, Michael E. Johnson
Topics & Concepts
Alanine scanningNS3Molecular dynamicsDocking (animal)ChemistryBinding energyProteaseHydrogen bondHepatitis C virusMolecular mechanicsMolecular modelBinding siteStereochemistryComputational chemistryMoleculeMutagenesisBiochemistryEnzymeVirusVirologyBiologyOrganic chemistryMutantMedicinePhysicsGeneNursingNuclear physicsHepatitis C virus researchComputational Drug Discovery MethodsHIV/AIDS drug development and treatment