Sökning: "Implicit solvent"
Visar resultat 1 - 5 av 15 avhandlingar innehållade orden Implicit solvent.
1. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them
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
2. Prediction, modeling, and refinement of protein structure
Sammanfattning : Accurate predictions of protein structure are important for understanding many processes in cells. The interactions that govern protein folding and structure are complex, and still far from completely understood. However, progress is being made in many areas. Here, efforts to improve the overall quality of protein structure models are described. LÄS MER
3. Double Layer Forces: the Role of Molecular Solvents
Sammanfattning : The dielectric continuum model has rightfully been and continues to be a major workhorse for theory and modelling in Surface and Colloid Chemistry. Due to the implicit description of water, entering only as a scaling constant for charge-charge interactions, one would not expect it to work for short distances. LÄS MER
4. Theoretical Studies on Water Oxidation Catalysts - from Solvent to Interfaces
Sammanfattning : Water splitting contains two half-reactions, the water oxidation reaction and the hydrogen reduction reaction. In water oxidation, protons and electrons will be generated to offer two elemental components for production of fuels, such as H2 and CH3OH. LÄS MER
5. Modelling electrooxidation of glycerol and methanol on close-packed transition metal surfaces
Sammanfattning : Burning fossil fuels leads to excess CO2 in the atmosphere, causing global warming, threatening civilisation and ecosystems worldwide. As a step in making the society fossil-independent, we need to replace oil, coal, and gas in the transportation sector with fuels originating from sustainable energy sources. LÄS MER