Search for dissertations about: "Hugo Gutiérrez De Terán"

Showing result 1 - 5 of 6 swedish dissertations containing the words Hugo Gutiérrez De Terán.

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

   Author : Yasmin Shamsudin Khan; Johan Åqvist; Hugo Gutiérrez de Terán; Xavier Barril; Uppsala universitet; []
   Keywords : 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;

   Abstract : 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. READ MORE

4. 2. Free energy calculations of G protein-coupled receptor modulation : New methods and applications

   Author : Willem Jespers; Hugo Gutiérrez-de-Terán; Johan Åqvist; Jonathan Essex; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; G protein-coupled receptor; adenosine receptor; molecular dynamics; free energy perturbation; homology modeling; computer simulations; conformational selectivity; binding free energy.; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

   Abstract : G protein-coupled receptors (GPCRs) are membrane proteins that transduce the signals of extracellular ligands, such as hormones, neurotransmitters and metabolites, through an intracellular response via G proteins. They are abundant in human physiology and approximately 34% of the marketed drugs target a GPCR. READ MORE

5. 3. Enzyme Cold Adaptation through Evolution of Protein Flexibility

   Author : Jaka Sočan; Johan Åqvist; Hugo Gutiérrez-de-Terán; Janez Mavri; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; EVB; Empirical valence bond method; Pancreatic elastase; α-amylase; Enzyme catalysis; Enzyme evolution; Cold adaptation; Temperature dependence of catalytic rates; Psychrophilic enzyme; Molekylär biovetenskap; Molecular Life Sciences;

   Abstract : What lives, evolves. Macromolecular catalysis is a process, central to both evolutionary and metabolic aspect of life, as it provides a systematic bias favouring certain chemical processes. READ MORE

6. 4. Computational Studies of the Temperature Dependence of Enzyme Catalysis

   Author : Florian van der Ent; Johan Åqvist; Hugo Gutierrez de Teran; Nigel Richards; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES;

   Abstract : Enzymes are known to adapt to low temperatures by lowering the enthalpy of activation of the key reaction steps. A lesser known property of some psychrophilic (cold-active) enzymes is an anomalous temperature optimum. READ MORE

7. 5. Probing Ligand Binding Mechanisms in Insulin-Regulated Aminopeptidases : Computational analysis and free energy calculations of binding modes

   Author : Sudarsana Reddy Vanga; Hugo Gutiérrez-de-Terán; Johan Åqvist; Efstratios Stratikos; Uppsala universitet; []
   Keywords : Docking; Molecular Dynamics; Binding free energy; Linear Interaction Energy; Free Energy Perturbation; Insulin-Regulated Aminopeptidase; Angiotensin IV; Oxytocin; Vasopressin; HA08; Aryl sulfonamides; HFI compounds.;

   Abstract : In recent years insulin-regulated aminopeptidase (IRAP) has emerged as a new therapeutic target for the treatment of Alzheimer’s disease and other memory-related disorders. So far, many potent and specific IRAP inhibitors had been disclosed, including peptides, peptidomimetics, and low-molecular-weight sulfonamides. READ MORE