Sökning: "metadynamics"
Visar resultat 1 - 5 av 10 avhandlingar innehållade ordet metadynamics.
1. Computational Studies of Protein-ligand Systems Using Enhanced Sampling Methods
Sammanfattning : This thesis focuses on studies of protein-ligand systems using enhanced sampling methods. In chapter I, I give a brief introduction to the time-scale problem and some enhanced sampling methods. In chapter II, the basics of MD simulation are reviewed. LÄS MER
2. Theoretical Studies of Protein-Ligand Interactions
Sammanfattning : The protein-ligand interaction is an important issue in rational drug design and protein function research. This thesis focuses on the study of protein-ligand interactions using various molecular modeling methods, which are used in combination to predict the binding modes and calculate the binding free energies of several important protein-ligand systems, as summarized below. LÄS MER
3. Peering Beyond the Noise in Experimental Biophysical Data
Sammanfattning : Experimental protein structure determination methods make up a fundamental part of our understanding of biological systems. Manual interpretation of the output from these methods has been made obsolete by the sheer size and complexity of the acquired data. LÄS MER
4. Computer simulation of materialsunder extreme conditions
Sammanfattning : Extreme conditions allow us to reveal unusual material properties. At the same time an experimental approach is di-cult under such conditions. Capabilities of a theoretical approach based on simplied models are limited. This explainsa wide application of computer simulations at extreme conditions. LÄS MER
5. Nitriles in Prebiotic Chemistry and Astrobiology
Sammanfattning : Life appeared on Earth within a billion years of the planet’s formation. How? - no one knows. Theories regarding the origin of life involve reactions of molecules predicted to have existed on early Earth in what is called prebiotic chemistry. LÄS MER