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Investigation of the binding mode of a novel cruzain inhibitor by docking, molecular dynamics, ab initio and MM/PBSA calculations

Medicinal ChemistryBiochemistryMedicineNatural SciencesPharmacologyRational Drug DesignMechanism Of ActionMm/pbsa CalculationsMolecular RecognitionMolecular DockingMolecular DynamicsDrug DiscoveryNovel Cruzain Inhibitor