Sökning: "electrostatic potential"
Visar resultat 11 - 15 av 152 avhandlingar innehållade orden electrostatic potential.
11. Electrostatic Interactions In and Between Biomolecules
Sammanfattning : Electrostatic interactions in bio-molecular systems are important not only in the living cell but also in more technical applications. Using molecular simulation as well as approximate theories the properties of a number of aqueous protein solutions have been studied. LÄS MER
12. Theoretical studies of porphyrin proteins
Sammanfattning : Different aspects of porphyrin proteins have been studied with theoretical methods. For example, we have studied: - The importance of hydrogen bonds for the discrimination between carbon monoxide and molecular oxygen by myoglobin, the oxygen carrier in muscles, modelling the active site both in vacuum and in the protein matrix - The inner-sphere reorganisation energy during electron transfer for cytochromes compared to other electron-transfer proteins, such as blue copper proteins and Fe-S clusters - The role of porphyrin distortions in the reaction mechanism of ferrochelatase, the enzyme that inserts an iron ion into protoporphyrin IX to make haem - The interaction between different metal sites in ferrochelatase In these studies we have used density functional theory, classical force field methods, and a combination of quantum chemistry and molecular mechanics. LÄS MER
13. Low-coordinate Organosilicon Chemistry : Fundamentals, Excursions Outside the Field, and Potential Applications
Sammanfattning : This thesis reports on unsaturated silicon compounds, as well as excursions from these into germanium chemistry, single molecule electronics, and silyl protective group chemistry. Both experimental and computational investigations were performed. LÄS MER
14. Fast methods for electrostatic calculations in molecular dynamics simulations
Sammanfattning : This thesis deals with fast and efficient methods for electrostatic calculations with application in molecular dynamics simulations. The electrostatic calculations are often the most expensive part of MD simulations of charged particles. Therefore, fast and efficient algorithms are required to accelerate these calculations. LÄS MER
15. An electrostatic sampling device for point-of-care detection of bioaerosols
Sammanfattning : Bioaerosols are not only a significant factor of air quality but contribute greatly to the spread of infectious diseases, specifically through expired pathogen-laden aerosols. Clear examples of airborne transmission include: the recent influenza pandemic of 2009, the ongoing tuberculosis epidemic, and yearly norovirus out- breaks, which affect millions of people worldwide and pose serious threats to public healthcare systems. LÄS MER
