Sökning: "Molecular interaction"
Visar resultat 6 - 10 av 1499 avhandlingar innehållade orden Molecular interaction.
6. Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials
Sammanfattning : The present thesis honors contemporary molecular dynamics simulation methodologies which provide powerful means to predict data, interpret observations and widen our understanding of the dynamics, structures and interactions of carbohydrate systems. With this as starting point my thesis work embarked on several cutting edge problems summarized as follows. LÄS MER
7. Algorithms for Molecular Dynamics Simulations
Sammanfattning : Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. LÄS MER
8. Computational prediction of receptor-ligand binding affinity in drug discovery
Sammanfattning : The evaluation of inhibition constants or, more generally, receptor-ligand binding affinities is a crucial part of the drug discovery process. Chemical synthesis and affinity screening is only affordable for a limited number of compounds. This makes computational methods to predict binding affinities of candidate ligands highly desirable. LÄS MER
9. Synchrotron Radiation Studies of Molecular Building Blocks for Functional Materials
Sammanfattning : The research on new materials is a primary driving force for progress in human society. One of the most significant research topic nowadays is the development of new functional materials for technological applications, like perovskite implemented in solar cells, and graphene as a representative for the new 2D materials family. LÄS MER
10. Quaternary structure and interaction approaches to allosteric regulation of class I ribonucleotide reductases
Sammanfattning : Deoxyribonucleic acid (DNA) chains in which our genetic blueprint is stored are built from four DNA precursors by DNA polymerases. The enzyme ribonucleotide reductase (RNR) provides the only de novo synthesis pathway of deoxyribonucleotides from ribonucleotides and is essential for nearly all organisms. LÄS MER