Sökning: "molecular simulation"
Visar resultat 6 - 10 av 308 avhandlingar innehållade orden molecular simulation.
6. Multiscale Stochastic Simulation of Reaction-Transport Processes : Applications in Molecular Systems Biology
Sammanfattning : Quantitative descriptions of reaction kinetics formulated at the stochastic mesoscopic level are frequently used to study various aspects of regulation and control in models of cellular control systems. For this type of systems, numerical simulation offers a variety of challenges caused by the high dimensionality of the problem and the multiscale properties often displayed by the biochemical model. LÄS MER
7. Computational Ecotoxicology
Sammanfattning : Human society has progressed by polluting ecosystems since at least the early industrial revolution. Large amounts of harmful chemical compounds have been dispersed in soils, seas, ground waters and wildlife habitats by industrial and anthropomorphic activities over the last two centuries, leading to a persistent toxicological load on the environment. 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. Stochastic Simulation of Reaction-Diffusion Processes
Sammanfattning : Numerical simulation methods have become an important tool in the study of chemical reaction networks in living cells. Many systems can, with high accuracy, be modeled by deterministic ordinary differential equations, but other systems require a more detailed level of modeling. LÄS MER
10. Plasticization of Biobased Polymers: A Combined Experimental and Simulation Approach
Sammanfattning : The field of bio-based plastics has developed significantly in recent decades and there is an increasing demand for industries to shift from petrochemical to biobased polymers. Biobased polymers offer competitive properties, and in many cases have advantages in terms of cost. LÄS MER
