Avancerad sökning
Hittade 4 avhandlingar som matchar ovanstående sökkriterier.
1. Computational Prediction Models for Proteolytic Cleavage and Epitope Identification
Sammanfattning : The biological functions of proteins depend on their physical interactions with other molecules, such as proteins and peptides. Therefore, modeling the protein-ligand interactions is important for understanding protein functions in different biological processes. LÄS MER
2. Micromechanical modeling of cleavage fracture in polycrystalline materials
Sammanfattning : Cleavage fracture in ferritic steels can be defined as a sequence of few critical steps. At first nucleation of a microcrack takes place, often in a hard inclusion. This microcrack then propagates into the surrounding matrix material. The last obstacle before failure is the encounter of grain boundaries. LÄS MER
3. Ab initio prediction of the mechanical properties of alloys
Sammanfattning : At the time of the 50th anniversary of the Kohn-Sham method, ab initio calculations based on density functional theory have formed an accurate, efficient, and reliable method to work on the properties of engineering materials. In this thesis, we use the exact muffin-tin orbitals method combined with the coherent-potential approximation to study the mechanical properties of high-technology materials. LÄS MER
4. Modeling the Interaction Space of Biological Macromolecules: A Proteochemometric Approach : Applications for Drug Discovery and Development
Sammanfattning : Molecular interactions lie at the heart of myriad biological processes. Knowledge of molecular recognition processes and the ability to model and predict interactions of any biological molecule to any chemical compound are the key for better understanding of cell functions and discovery of more efficacious medicines. LÄS MER
