Sökning: "beräkningar av fri energi"
Hittade 3 avhandlingar innehållade orden beräkningar av fri energi.
1. Modeling of inorganic ions in aqueous solution
Sammanfattning : Essentially all chemical processes and reactions occurring in the environment take place in the presence of ions. In water, ions set the conditions for how other dissolved particles interact. Ions are also directly involved in chemical reactions affecting the climate such as ozone depletion. LÄS MER
2. QM/MM free-energy perturbation and other methods to estimate ligand-binding affinities
Sammanfattning : Experimental drug discovery is very time-consuming, risky and comes at a huge cost, typically several billion USD per drug. Even though decades of experimental drug discovery have provided cures of many diseases, there are still diseases for which there is no effective drug available. LÄS MER
3. 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
