Essays about: "AutoDock"

Found 2 essays containing the word AutoDock.

1. 1. Accelerating a Molecular Docking Application by Leveraging Modern Heterogeneous Computing Systems

   University essay from KTH/Skolan för elektroteknik och datavetenskap (EECS)

   Author : Gabin Schieffer; [2023]
   Keywords : Molecular docking; AutoDock; GPU; Tensor Core; Drug Discovery; Molekylär dockning; AutoDock; GPU; Tensor Core; Läkemedelsutveckling;

   Abstract : In drug development, molecular docking methods aim at characterizing the binding of a drug-like molecule to a protein. In a typical drug development process, a docking task is repeated millions of time, which makes optimization efforts essential. READ MORE

3. 2. Characterisation of Potential Inhibitors of Calmodulin from Plasmodium falciparum

   University essay from Linköpings universitet/Institutionen för fysik, kemi och biologi

   Author : Alexandra Iversen; Ebba Nordén; Julia Bjers; Filippa Wickström; Martin Zhou; Mohamed Hassan; [2020]
   Keywords : Plasmodium falciparum; Calmodulin; Malaria; Trifluoperazine; Calmidazolium; Artemisinin; Fentanyl derivatives; Modelling; Docking; Bioinformatics;

   Abstract : Each year countless lives are affected and about half a million people die from malaria, a disease caused by parasites originating from the Plasmodium family. The most virulent species of the parasite is Plasmodium falciparum (P. falciparum). READ MORE