Sökning: "docking site"

Visar resultat 1 - 5 av 50 avhandlingar innehållade orden docking site.

  1. 1. 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

  3. 2. Structure-Based Virtual Screening : New Methods and Applications in Infectious Diseases

    Författare :Micael Jacobsson; Anders Karlén; Mats Kihlén; Antti Poso; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; : drug discovery; docking; scoring; virtual screening; malaria; tuberculosis; Pharmaceutical chemistry; Läkemedelskemi;

    Sammanfattning : A drug discovery project typically starts with a pharmacological hypothesis: that the modulation of a specific molecular biological mechanism would be beneficial in the treatment of the targeted disease. In a small-molecule project, the next step is to identify hits, i.e. molecules that can effect this modulation. LÄS MER

  4. 3. 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

  5. 4. From Time-Averaged to Time-Resolved Crystallography: Studies on Superoxide Dismutase and Myoglobin

    Författare :Thomas Ursby; Lunds universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; superoxide dismutase; Bayesian statistics; electron difference maps; synchrotron; docking site; photolysis; myoglobin; Time-resolved crystallography; Laue; thermostability; Sulfolobus solfataricus; Molecular biophysics; Molekylär biofysik;

    Sammanfattning : We have studied protein motions with nanosecond time-resolved crystallography. The release of carbon monoxide from its complex with myoglobin (MbCO) was triggered by nanosecond laser pulses. X-ray data were collected with time delays ranging from 4 ns to 1.9 ms using the Laue method, at the European Synchrotron Radiation Facility in Grenoble. LÄS MER

  7. 5. Architecture and function of the insulin granule secretion machinery

    Författare :Peng Yin; Sebastian Barg; Herbert Gaisano; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Docking; Syntaxin-1A; Voltage-gated Ca2 Channels; Exocytosis; Type-2 Diabetes;

    Sammanfattning : Insulin is released into the blood stream to normalize elevated blood glucose, for example after a meal. The hormone is synthesized by β-cells in the endocrine pancreas, and stored in small vesicles, known as secretory granules, until required. When glucose is elevated, these granules undergo regulated exocytosis and thereby secrete the hormone. LÄS MER