Sökning: "molecular motion"

Visar resultat 1 - 5 av 173 avhandlingar innehållade orden molecular motion.

1. 1. Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials

   Författare :Qiong Zhang; Hans Ågren; Robert J. Woods; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics simulation; carbohydrate; cellulose; xyloglucan; cyclodextrin; Molecular biology; Molekylärbiologi;

   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

3. 2. Molecular Motion in Frustrated Lewis Pair Chemistry: insights from modelling

   Författare :Maoping Pu; Timofei Privalov; Todd Martinez; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; CO2 capture; hydrogen activation; molecular motion; ab initio molecular dynamics; frustrated Lewis pair; quantum chemical modelling; reaction mechanism; Organic Chemistry; organisk kemi;

   Sammanfattning : Mechanisms of reactions of the frustrated Lewis pairs (FLPs) with carbon dioxide (CO2) and hydrogen (H2) are studied by using quantum chemical modelling. FLPs are relatively novel chemical systems in which steric effects prevent a Lewis base (LB) from donating its electron pair to a Lewis acid (LA). LÄS MER

4. 3. Molecular Exchange in Colloidal Dispersions

   Författare :Alex Evilevitch; Kemiska institutionen; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; charged micoremulsion droplets; kinetics; mechanism.; Physical chemistry; Fysikalisk kemi; molecular transport; cell model; infinite dilution limit; turbidity measurements; oil solubilization; computer simulation; modeling; monomer diffusion; molecular exchange; Microemulsion droplets; oil droplets;

   Sammanfattning : This thesis is a study of molecular exchange between the aggregates in a colloidal dispersion. The problem of oil molecular transport at resolubilization of big oil drops by smaller microemulsion droplets is considered as an experimental model system. LÄS MER

5. 4. Meticulous control of the T3SS of Yersinia is essential for full virulence

   Författare :Ann-Catrin Björnfot; Hans Wolf-Watz; Kelly T. Hughes; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Yersinia; type III secretion; YscU; substrate specificity switch; heat shock proteins; VagH; methyltransferase; virulence; Molecular biology; Molekylärbiologi; molekylärbiologi; Molecular Biology;

   Sammanfattning : The type III secretion system (T3SS) of pathogenic Yersinia pseudotuberculosis is involved in virulence. The syringe-like secretion system spans both bacterial membranes and is responsible for the ability of Yersinia to transfer toxic proteins (Yop proteins) into the eukaryotic target cell. LÄS MER

7. 5. Understanding molecular mechanisms of protein tyrosine kinases by molecular dynamics and free energy calculations

   Författare :Yaozong Li; Kwangho Nam; Magnus Wolf-Watz; Amedeo Caflisch; Umeå universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; kinase; IRK; IGF-1RK; phosphorylation; activation loop; molecular dynamics; phosphoryl transfer; alchemical free energy; dynamical network; correlation map; PCA; motion projection; Gaussian softcore; free energy landscape; kinase catalysis;

   Sammanfattning : Background: Insulin receptor kinase (IRK) and Insulin-like growth factor 1 receptor kinase (IGF-1RK) are two important members in the large class of tyrosine kinase receptors. They play pivotalroles in the regulation of glucose homeostasis, cell proliferation, differentiation, motility, andtransformation. LÄS MER