Sökning: "Force Field Parameterization"
Visar resultat 1 - 5 av 7 avhandlingar innehållade orden Force Field Parameterization.
1. Computational Studies of HIV-1 Protease Inhibitors
Sammanfattning : Human Immunodeficiency Virus (HIV) is the causative agent of the pandemic disease Acquired Immune Deficiency Syndrome (AIDS). HIV acts to disrupt the immune system which makes the body susceptible to opportunistic infections. Untreated, AIDS is generally fatal. LÄS MER
2. Modelling biomolecular interactions
Sammanfattning : Computational approaches for understanding and aiding in molecular biology has increased in significance over the last decades, where a wealth of biochemical experiments have provided a solid ground for developing computer models that can be used to predict unresolved issues within biology. Molecular dynamics (MD) is one of these methods, based on classical laws, and suitable for handling large macromolecules in their natural environment, water. LÄS MER
3. Inverse Identification of Dynamic Wheel-rail Contact Forces
Sammanfattning : Accurate evaluation of contact forces between wheel and rail is essential in the assessmentof vehicle performance and to predict consequences of dynamic vehicle-track interaction.As the contact forces can not be measured directly in the field, one common approachis to measure the strain or acceleration at various positions on a wheel or wheel axle. LÄS MER
4. 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
5. Palladium-catalyzed aromatic coupling and allylic substitution
Sammanfattning : Different types of palladium(II)-catalyzed aromatic couplingreactions have been investigated.The cyclization of diphenyl ether was found to be moresensitive to reaction conditions than was the cyclization ofthe diphenylamine derivatives. LÄS MER