Search for dissertations about: "FEP"

Showing result 16 - 20 of 20 swedish dissertations containing the word FEP.

2. 16. Extending the Reach of Computational Approaches to Model Enzyme Catalysis

   Author : Beat Anton Amrein; Shina Caroline Lynn Kamerlin; Adrian Mulholland; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; epoxide hydrolase; enantioselectivity; regioselectivity; enantioconvergence; biocatalysis; empirical valence bond; computational directed evolution;

   Abstract : Recent years have seen tremendous developments in methods for computational modeling of (bio-) molecular systems. Ever larger reactive systems are being studied with high accuracy approaches, and high-level QM/MM calculations are being routinely performed. READ MORE

4. 17. First-principles Studies of Local Structure Effects in Magnetic Materials

   Author : Marcio Costa; Anders Bergman; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; magnetic anisotropy; DMFT; magnetism; DFT; Materialvetenskap; Materials Science;

   Abstract : This thesis focus on the magnetic behavior, from single atoms to bulk materials. The materials considered in this thesis have been studied by computational methods based on ab initio theory, density functional theory (DFT), including treatment of the spin-orbit coupling, non-collinear magnetism, and methods capable of treating discorded systems. READ MORE

5. 18. Computational Studies of Protein Synthesis on the Ribosome and Ligand Binding to Riboswitches

   Author : Christoffer Lind; Johan Åqvist; Alexander MacKerell Jr; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Binding free energy; Ribosome; Codon reading; Translation initiation; Translation termination; Mitochondrial translation; Release factor; Purine riboswitch; Molecular Dynamics; Free Energy Perturbation; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

   Abstract : 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. READ MORE

6. 19. Influence of liquid diffusion on the performance of polymer materials in industrial applications

   Author : Stefanie Römhild; Mikael Hedenqvist; Lars Berglund; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; LCP; Vectra A950; thermoset resin; FRP; diffusion; disclination; annealing; lining; bonding; long-term properties in water; Polymer chemistry; Polymerkemi;

   Abstract : Diffusion of liquids into and through polymers is an important factor that negatively may influence the durability or lifetime of a polymer structure used in industrial applications. In this work two types of polymers, a liquid crystalline polymer (LCP, Vectra A950) and various thermoset resins as used in fibre reinforced plastics (FRP) process equipment were studied with regard to barrier properties, chemical resistance and long-term performance. READ MORE

7. 20. Computational prediction of ligand binding in peptide G-protein coupled receptors

   Author : Silvana Vasile; Hugo Gutiérrez-de-Terán; Johan Åqvist; Herman Van Vlijmen; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; GPCR; neuropeptide Y; angiotensin II receptor; molecular dynamics; free energy perturbation; homology modelling; computer simulations; peptide binding; peptidomimetics; binding free energy.;

   Abstract : G-protein coupled receptors (GPCRs) are a superfamily of membrane receptors involved in a wide variety of biological processes, and their malfunction is associated with many diseases. Consequently, GPCRs are targeted by one-third of the drugs on the market, and constitute the focus of active public and private research in the search of more effective drugs. READ MORE