Search results for "Dynamic"

Blood Proteins and Their Interactions with Nanoparticles Investigated Using Molecular Dynamics Simulations

2018

Blood proteins play a fundamental role in determining the response of the organism to the injection of drugs or, more in general, of therapeutic preparations in the blood stream. Some of these proteins are responsible for mediating immune response and coagulation. Nanoparticles, which are being intensely investigated as possible drug nanocarriers, heavily interact with blood proteins and their ultimate fate is determined by these interactions. Here we report the results of molecular dynamics simulations of several blood proteins aimed to determining their possible behavior at the nanoparticle surface. On one hand we investigated the behavior of fibrinogen, a glycoprotein, which polymerizes …

Experimental and estimated saturated vapour pressures of aroma compounds

1999

Abstract The saturated vapour pressure of d-linalool, 2-nonanone, d-limonene and isoamyl acetate were measured using a static method at different temperatures from 223 to 468 K. From the experimental values, Antoine's constants were determined to enable the calculations of the saturated vapour pressures at a given temperature. The saturated vapour pressure of the four aroma compounds at 298 K were respectively 27, 59, 200 and 733 Pa. These results were compared with those obtained using different estimation methods (Antoine–Grain, Watson, Lee–Kesler, Gomez–Thodos, Grain and Mackay). Gomez–Thodos' model was found to be the most accurate method for the estimation of the saturated vapour press…

Polymers films with indandione derivatives as alternatives to azobenzene polymers for optical patterning

2008

Surface relief gratings (SRGs) on organic thin films are studied extensively for both scientific interest and in relevance to the applications. Among the chromophores being used the azobenzenes showed the best performance, but the use of alternative photo-sensitive groups provides better general understanding of the phenomena. A thermodynamic theory and molecular dynamics simulations of photoinduced effects are discussed. In this study we use indandione derivatives, known as promising materials for photonics applications, as an alternative to the azobenzenes. We consider their photoreactions when incorporated into a polymer film. One of interesting features is the spectral dependence of the…

Interplay between Chain Collapse and Microphase Separation in Bottle-Brush Polymers with Two Types of Side Chains

2010

Conformations of a bottle-brush polymer with two types (A,B) of grafted side chains are studied by molecular dynamics simulations, using a coarse-grained bead−spring model with side chains of up to...

The determination of the thermodynamic parameters of solutions of polymer coils from X-ray small angle measurements

1965

Equilibrium solution coordination chemistry

2018

Welcome to this themed issue of New Journal of Chemistry entitled “Equilibrium Solution Coordination Chemistry”.

Cover Picture: An Unlockable-Relockable Iron Cage by Subcomponent Self-Assembly (Angew. Chem. Int. Ed. 43/2008)

2008

1980

Single Particle Motion of Hard-Sphere-Like Polymer Micronetwork Colloids Up to the Colloid Glass Transition

1997

Polymer micronetwork spheres swollen in a good solvent can be regarded as colloids which require no special stabilisation to avoid aggregation. Their interactions can be timed by changing the degree of internal crosslinking. The phase behaviour and the static structure factor demonstrate that crosslink density of 1:10 (inverse number of monomer units between crosslinks) is sufficient to achieve hard sphere behaviour. We designed a host-tracer system consisting of core-shell micronetwork spheres (core: polystyrene; shell: poly-t-butylacrylate) in a host of refractive-indexmatched poly-t-butylacrylate micronetwork colloids. Employing a crosslink density of 1:10 and tuning the polydispersity s…

Structural characterization in solution of multifunctional nucleotide coordination systems

2000

The interaction in aqueous solution of the cyclophane receptors 2,6,10,13,17,21-hexaaza[22]orthocyclophane (L11) and 2,6,10,13,17,21-hexaaza[22]paracyclophane (L22) with the nucleotides ATP, ADP and AMP has been studied by pH titration and NMR. The obtained results are compared with those previously reported for the analogous meta-substituted receptor 2,6,10,13,17,21-hexaaza[22]metacyclophane (L). All the experimental data support the actuation of these cyclophane molecules as multi-point binders of nucleotides through electrostatic, hydrogen bonding and π-stacking interactions. The combined use of NMR and molecular dynamics permits us to get a rather reliable picture of the way in which th…