Sökning: "solvation model"
Visar resultat 1 - 5 av 53 avhandlingar innehållade orden solvation model.
1. Development and Application of a First Principle Molecular Model for Solvent Effects
Sammanfattning : A considerable part of chemistry in nature and industry, takes place in an environment of other molecules. Reactions, transitions, interactions or other chemical processes are almost always modified by the environment. LÄS MER
2. Mechanisms of Biopolymer Solvation: Development of a two-component ionic liquid solvent system
Sammanfattning : Ionic liquids are of potential interest in the processing of lignocellulosic biomass, and/or its components, for the purpose of producing renewable and value-added biomaterials. An understanding of how solvation can be achieved and the way in which the feedstock biopolymers are affected, however, needs to be gained prior to a viable implementation. LÄS MER
3. Emissions of organic compounds from technosphere articles : Measurements and modeling of mass transfer from consumer goods and building materials to air and water
Sammanfattning : This thesis describes the development of a generic model for predicting the emissions of organic compounds from materials used in the manufacture of various goods and products. Many products contain organic substances that are not bound to the matrix formed by their constituent materials and are thus able to dissociate from the material and become transferred into the surrounding environment. LÄS MER
4. On the estimation of ligand binding affinities
Sammanfattning : A method to accurately estimate the binding affinity of a small molecule to a receptor would be indispensable in numerous fields. For instance, most drugs exert their action by binding to a macromolecule target. Thus, a lot of time and resources could be saved in drug design by predicting affinities by computer programs. LÄS MER
5. A first-principles approach to protein–ligand interaction
Sammanfattning : It is still impossible to make an accurate, purely theoretical prediction of the free energy of a ligand binding to a protein in aqueous environment. The two main problems are the immense number of nuclear configurations contributing to the binding free energy and the impossibility to apply accurate quantum-chemical methods to such a large system, even for a single configuration. LÄS MER
