Sökning: "interaction free energy"
Visar resultat 21 - 25 av 188 avhandlingar innehållade orden interaction free energy.
21. Binding Free Energy Calculations on Ligand-Receptor Complexes Applied to Malarial Protease Inhibitors
Sammanfattning : Malaria is a widespread disease caused by parasites of the genus Plasmodium. Each year 500 million clinical cases are reported resulting in over one million casualties. The most lethal species, P. falciparum, accounts for ~90% of the fatal cases and has developed resistance to chloroquine. LÄS MER
22. 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
23. Electronic and Geometric Structure of Phthalocyanines on Metals
Sammanfattning : Adsorption of monolayers and multilayers of metal-free and metal phthalocyanines molecules on metal surfaces has been investigated using complementary microscopic and synchrotron-based spectroscopic techniques. It was observed by STM measurements that at monolayer coverage the adsorption direction of the metal-free phthalocyanine molecules with respect to the gold surface vary as a function of temperature, i. LÄS MER
24. Computational Analysis of Molecular Recognition Involving the Ribosome and a Voltage Gated K+ Channel
Sammanfattning : Over the last few decades, computer simulation techniques have been established as an essential tool for understanding biochemical processes. This thesis deals mainly with the application of free energy calculations to ribosomal complexes and a cardiac ion channel. LÄS MER
25. Computational Studies of Protein Synthesis on the Ribosome and Ligand Binding to Riboswitches
Sammanfattning : The ribosome is a macromolecular machine that produces proteins in all kingdoms of life. The proteins, in turn, control the biochemical processes within the cell. It is thus of extreme importance that the machine that makes the proteins works with high precision. LÄS MER
