Search for dissertations about: "molekyldynamik"

Showing result 6 - 10 of 10 swedish dissertations containing the word molekyldynamik.

2. 6. Theoretical Studies of Cytochrome P450

   Author : Patrik Rydberg; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; Proteins; enzymology; Proteiner; enzymologi; Theoretical chemistry; transition-state force field; peroxidase; theoretical chemistry; molecular dynamics; density functional theory; cytochrome P450; porphyrin; haem; heme; kvantkemi; Teoretisk kemi;

   Abstract : The cytochromes P450 are a large enzyme family that is found in all living organisms and takes part in both endogenous and exogenous metabolism. They are primarily mono-oxygenases and perform a wide range of reactions. READ MORE

4. 7. Interfacial properties of calcium montmorillonite in aqueous solutions : Density functional theory and classical molecular dynamics studies on the electric double layer

   Author : Guomin Yang; Göran Lindbergh; Ivars Neretnieks; Michael Holmboe; Jan Forsman; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Clay minerals; Bentonite; density functional theory; molecular dynamics; GROMACS; electric double layer; electrolytes; ionic liquids; primitive model; CLAYFF forcefield.; Chemical Engineering; Kemiteknik;

   Abstract : The swelling properties of Bentonite are highly affected by clay content and the clay-water interactions that arise from the ion distribution in the diffuse double layer formed near the charged montmorillonite (or smectite) surfaces. Existing continuum models describing the electric double layers, such as classical Poisson-Boltzmann and DLVO theory, ignore the ion-ion correlations, which are especially important for multivalent ions at high surface charge and ionic strength. READ MORE

5. 8. Molecular Structure, Interfacial Chain Topology, Electronic Structure and Fracture Toughness of Polyethylene: A Multiscale Computational Study

   Author : Ali Moyassari Sardehaei; Ulf W. Gedde; Gregory C. Rutledge; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES;

   Abstract : The structure of semicrystalline polyethylene (PE) strongly affects its properties. Two important structural features, namely the concentrations of tie chains and entanglements cannot be directly assessed using experimental techniques. READ MORE

6. 9. Development and applications of NMR relaxation methods to study protein and ligand dynamics

   Author : Sven Wernersson; Biofysikalisk kemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Nuclear magnetic resonance; NMR; NMR relaxation; Method development; Protein dynamics; BRD4; Galectin 3; Kärnmagnetisk resonansspektroskopi; proteindynamik; Metodutveckling; NMR; BRD4; Galektin 3;

   Abstract : This thesis involves the study of proteins. These molecules exist in many variants, and perform most of our bodily functions. This includes signaling (for example the presence of capsaicin, which makes food spicy), molecular transport (including oxygen), catalysis (including food digestion) and part of our body structure (such as muscles). READ MORE

7. 10. Computational Studies on Homogeneous Water Oxidation Catalysts

   Author : Ge Li; Mårten S. G. Ahlquist; Moyses Araujo; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computational studies; homogeneous; water oxidation catalysts; ruthenium; iron; mechanisms; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

   Abstract : To combat the increasing energy demand and climate change, artificial photosynthesis is a promising approach to producing renewables by storing energy into chemicals and fuels. Water oxidation, responsible for offering electrons and protons to the reduction reactions, suffers from slow kinetics. READ MORE