Computing flexibility parameters and modelling the structure of poly(4-methylpentene-1)

We used the method of increments to compute thermodynamic characteristics of poly(4-methylpentene-1), specifically the Kuhn segment as a parameter of flexibility and packing density. In order to carry out the computations, we composed equations that take into account every atom in the repeat unit and the chemical bond types found in the macromolecule. The values obtained made it possible to classify poly(4-methylpentene-1) as a flexible polymer featuring high free volume. We consider possible structural transformation models for the polymer when the temperature varies in the 293...773 K range. Comparing model representations to structural transformations investigated experimentally explains a wide scope of experimentally detected relaxation and phase transitions.

Conformational properties of biocompatible poly(2-ethyl-2-oxazoline)s in phosphate buffered saline

The Kuhn segment length of PEtOx as a flexible macromolecule under physiological conditions is undoubtedly decreasing when approaching the LCST.

MODELLING OF POLYCOMB-DEPENDENT CHROMOSOMAL INTERACTIONS INVOLVED IN DROSOPHILA GENE SILENCING

The conditions of the chromosomes inside the nucleus in the Rabl configuration have been modelled as self-avoiding polymer chains under restraining conditions. To ensure that the chromosomes remain stretched out and lined up, we fixed their end points to two opposing walls. The numbers of segments N, the distances d1 and d2 between the fixpoints, and the wall-to-wall distance z (as measured in segment lengths) determine an approximate value for the Kuhn segment length kl. We have simulated the movement of the chromosomes using molecular dynamics to obtain the expected distance distribution between the genetic loci in the absence of further attractive or repulsive forces. A comparison to biological experiments on Drosophila Melanogaster yields information on the parameters for our model. With the correct parameters it is possible to draw conclusions on the strength and range of the attraction that leads to pairing.

MODELLING OF POLYCOMB-DEPENDENT CHROMOSOMAL INTERACTIONS INVOLVED IN DROSOPHILA GENE SILENCING

The conditions of the chromosomes inside the nucleus in the Rabl configuration have been modelled as self-avoiding polymer chains under restraining conditions. To ensure that the chromosomes remain stretched out and lined up, we fixed their end points to two opposing walls. The numbers of segments N, the distances d1 and d2 between the fixpoints, and the wall-to-wall distance z (as measured in segment lengths) determine an approximate value for the Kuhn segment length kl. We have simulated the movement of the chromosomes using molecular dynamics to obtain the expected distance distribution between the genetic loci in the absence of further attractive or repulsive forces. A comparison to biological experiments on Drosophila Melanogaster yields information on the parameters for our model. With the correct parameters it is possible to draw conclusions on the strength and range of the attraction that leads to pairing.