Search for dissertations about: "Docking"

Showing result 11 - 15 of 152 swedish dissertations containing the word Docking.

2. 11. Computational Modelling in Drug Discovery : Application of Structure-Based Drug Design, Conformal Prediction and Evaluation of Virtual Screening

   Author : Martin Lindh; Anders Karlén; Antti Poso; Uppsala universitet; []
   Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; drug discovery; docking; virtual screening; tuberculosis; conformal prediction;

   Abstract : Structure-based drug design and virtual screening are areas of computational medicinal chemistry that use 3D models of target proteins. It is important to develop better methods in this field with the aim of increasing the speed and quality of early stage drug discovery. READ MORE

4. 12. Binding Free Energy Calculations on Ligand-Receptor Complexes Applied to Malarial Protease Inhibitors

   Author : Martin Nervall; Johan Åqvist; Jonathan Essex; Uppsala universitet; []
   Keywords : Molecular biology; Plasmodium falciparum; plasmepsins; linear interaction energy; docking; HIV1 reverse trancriptase; Molekylärbiologi;

   Abstract : Malaria is a widespread disease caused by parasites of the genus Plasmodium. Each year 500 million clinical cases are reported resulting in over one million casualties. The most lethal species, P. falciparum, accounts for ~90% of the fatal cases and has developed resistance to chloroquine. READ MORE

5. 13. Composing Policy Interventions for Antibiotic Development

   Author : Christopher Okhravi; Steve McKeever; Francesco Ciabuschi; Enrico Baraldi; Jonathan Michie; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; evidence-based policy; simulation; antibiotics; ontology; composition; alignment; docking; contracts; REA; research and development; design science research; domain-specific language; Information Systems; Informationssystem;

   Abstract : Antibiotic resistance is eroding the efficacy of the drugs we have and, unless future science dictates otherwise, bacteria will eventually become resistant to whatever new antibiotics we discover. We must therefore plan for a continuous stream of innovation. Unfortunately, pharmaceutical firms have left the scene to pursue more profitable areas. READ MORE

6. 14. Touching the Essence of Life : Haptic Virtual Proteins for Learning

   Author : Petter Bivall; Anders Ynnerman; Lena A. E. Tibell; Matthew D. Cooper; Miriam Reiner; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Haptics; Educational Research; Biomolecular Education; Life Science; JND; Just Noticeable Difference; Protein-ligand Docking; Haptic docking; Visualization; Haptic Transfer Functions; Volume Data Haptics; History Dependent Transfer Function; Log file analysis; Molecular Recognition; Force Feedback; Virtual Reality; Other information technology; Övrig informationsteknik;

   Abstract : This dissertation presents research in the development and use of a multi-modal visual and haptic virtual model in higher education. The model, named Chemical Force Feedback (CFF), represents molecular recognition through the example of protein-ligand docking, and enables students to simultaneously see and feel representations of the protein and ligand molecules and their force interactions. READ MORE

7. 15. Towards Classification and Functional Description of Enzymes: A case study of feruloyl esterases

   Author : Gupta Udatha; Chalmers tekniska högskola; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; descriptors; enzyme immobilization; catalytic triad; pharmacophore; enzyme promiscuity; functional classification; molecular docking; feruloyl esterases; protein evolution; structure-function relationship;

   Abstract : The prediction of enzyme functionality from sequence or structure data remains a challenging task that can be best addressed by studying the structure-function relationships determined from previously available information. This thesis work was focused on developing a reliable classification and functional description for the feruloyl esterase (FAE) enzyme family, whose members’ possess both structural and catalytic promiscuity. READ MORE