Sökning: "Molecular modeling"

Visar resultat 16 - 20 av 391 avhandlingar innehållade orden Molecular modeling.

1. 16. Modeling DNA Damage

   Författare :Patric Schyman; Aatto Laaksonen; Sason Shaik; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; DNA; Ionizing radiation; DNA radicals; Strand break; Hydrogen abstraction; Density Functional Theory; Car-Parrinello Molecular Dynamics; QM MM; Physical chemistry; Fysikalisk kemi; Physical Chemistry; fysikalisk kemi;

   Sammanfattning : In this thesis methods of computational chemistry have been used to examine DNA damaging processes initiated by ionizing radiation, free radicals, or Low-Energy Electrons (LEE). The computational chemistry method based on quantum mechanics that has been mainly used here is the Density Functional Theory (DFT). LÄS MER

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

   Författare :Willem Jespers; Hugo Gutiérrez-de-Terán; Johan Åqvist; Jonathan Essex; Uppsala universitet; []
   Nyckelord :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;

   Sammanfattning : 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. LÄS MER

4. 18. Modeling glioblastoma growth patterns and their mechanistic origins

   Författare :Emil Rosén; Sven Nelander; Rebecka Jörnsten; Philip Gerlee; Kristin Swanson; Uppsala universitet; []
   Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; glioblastoma; invasion; image analysis; neural networks; Mathematics with specialization in Applied Mathematics; Matematik med inriktning mot tillämpad matematik; Oncology; Onkologi; Molekylär medicin; Molecular Medicine;

   Sammanfattning : Glioblastoma (GBM) is the most common and aggressive primary brain cancer. GBM cells migrate away from the primary lesion and invade healthy brain tissue. The invading cells escape surgical resection, radiotherapy and develop resistance to chemotherapy. Consequently, despite treatment, recurrence is inevitable, and survival is only 14 months. LÄS MER

5. 19. Diffusion in Poly(vinyl alcohol) and Polyethylene as Determined by Computational Simulations and Modeling

   Författare :Gunnar Karlsson; KTH; []
   Nyckelord :Molecular dynamics; simulation; modeling; polymer; poly vinyl alcohol ; polyethylene; water; oxygen; limonene; solute; diffusion; transport properties;

   Sammanfattning : Poly(vinyl alcohol) and polyethylene polymer systems werebuilt in order to study their transport properties (diffusion).First a verification of the AMBER force field was conducted fora poly(vinyl alcohol) system built from a chain with 145repeating units. NPT-molecular dynamics simulations attemperatures between 400 and 527 K were performed. LÄS MER

7. 20. Computational Insights on Functional Materials for Clean Energy Storage : Modeling, Structure and Thermodynamics

   Författare :Tanveer Hussain; Rajeev Ahuja; Caetano R. Miranda; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Molecular dynamics; Hydrogen storage; Chemisorption; Physisorption; Functionalization; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : The exponential increase in the demands of world’s energy and the devastating effects of current fossil fuels based sources has forced us to reduce our dependence on the current sources as well as finding cleaner, cheaper and renewable alternates. Being abundant, efficient and renewable, hydrogen can be opted as the best possible replacement of the diminishing and harmful fossil fuels. LÄS MER