Sökning: "Molecular docking"

Visar resultat 21 - 25 av 98 avhandlingar innehållade orden Molecular docking.

  1. 21. Computational Studies of Macrocycles and Molecular Modeling of Hepatitis C Virus NS3 Protease Inhibitors

    Författare :Hiba Alogheli; Anders Karlén; Anja Sandström; Peter Brandt; Leif Eriksson; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Drug discovery; HCV NS3 protease; macrocycles; conformational analysis; docking.; Medicinal Chemistry; Läkemedelskemi;

    Sammanfattning : Computational tools are utilized in the drug discovery process to discover, design, and optimize new therapeutics. One important approach is structure-based drug design which relies on knowledge about the 3D structure of the biological target. LÄS MER

  3. 22. Non-Steroidal Anti-Inflammatory Drugs in Cyclooxygenases 1 and 2 : Binding modes and mechanisms from computational methods and free energy calculations

    Författare :Yasmin Shamsudin Khan; Johan Åqvist; Hugo Gutiérrez de Terán; Xavier Barril; Uppsala universitet; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; molecular dynamics simulations; binding free energy; molecular docking; cyclooxygenase; non-steroidal anti-inflammatory drugs; free energy perturbation; potentials of mean force;

    Sammanfattning : Non-steroidal anti-inflammatory drugs (NSAIDs) are one of the most commonly used classes of drugs. They target the cyclooxygenases (COX) 1 and 2 to reduce the physiological responses of pain, fever, and inflammation. Due to their role in inducing angiogenesis, COX proteins have also been identified as targets in cancer therapies. LÄS MER

  4. 23. Computer-Assisted Carbohydrate Structural Studies and Drug Discovery

    Författare :Magnus Lundborg; Göran Widmalm; Hans-Christian Siebert; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Carbohydrates; molecular docking; molecular dynamics simulation; fragment-based virtual screening; NMR spectroscopy; computer-aided drug design; computer-aided structure elucidation; glycosyltransferases; Escherichia coli; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

    Sammanfattning : Carbohydrates are abundant in nature and have functions ranging from energy storage to acting as structural components. Analysis of carbohydrate structures is important and can be used for, for instance, clinical diagnosis of diseases as well as in bacterial studies. The complexity of glycans makes it difficult to determine their structures. LÄS MER

  5. 24. Touching the Essence of Life : Haptic Virtual Proteins for Learning

    Författare :Petter Bivall; Anders Ynnerman; Lena A. E. Tibell; Matthew D. Cooper; Miriam Reiner; Linköpings universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  7. 25. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them

    Författare :Anton Lindström; Anna Linusson; Fredrik Almqvist; Anders Karlén; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; binding affinity; prediction; CAMD; principal component analysis PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; docking; geometry optimization; protein secondary structure characterization; implicit solvent; generalized-Born; Poisson-Boltzmann; molecular mechanics MM ; drug discovery; bindningsaffinitet; prediktion; dockning; geometrioptimering; sekundärstruktur; matematisk vattenmodel; generalized-Born; Poisson-Boltzmann; molekylmekanik MM ; läkemedelsdesign; principal komponent analys PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; Other chemistry; Övrig kemi;

    Sammanfattning : En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. LÄS MER