Datasets on the structure of cyclic-polymer grafted colloids in spherical confinement

The structural data for the article which reports modelling of chromosomes.

The files contain data on structural properties of grafted colloidal particles cofined in a rigid spherical shell.

Using extensive coarse-grained molecular dynamics simulations, we model such chromosome structures as colloidal particles whose surfaces are grafted by cyclic polymers. This model system is known as Rosetta. The cyclic polymers, with varying polymerization degrees, mimic chromatin loops present in interphase chromosomes, while the rigid core models the chromocenter section of the chromosome. Our simulations show that the colloidal chromosome model provides a well-separated particle distribution without specific attraction between the chain monomers. As the polymerization degree of the grafted cyclic chains decreases while maintaining the total chromosomal length (e.g. the more potent activity of condensin-family proteins), the average chromosomal volume becomes smaller, inter-chromosomal contacts decrease, and chromocenters organize in a quasi-crystalline order reminiscent of a glassy state. This order weakens for polymer chains with a characteristic size on the order of the confinement radius. Notably, linear-polymer grafted particles also provide the same chromocenter organization scheme. However, unlike linear chains, cyclic chains result in less contact between the polymer layers of neighboring chromosome particles, demonstrating the effect of DNA breaks in altering genome-wide contacts. Our simulations show that polymer-grafted colloidal systems could help decipher 3D genome architecture along with the fractal globular and loop-extrusion models. Our results help to understand how chromosome morphology, particularly during interphase, results in a non-random, spatially organized distribution. The model captures how variations in polymer chain lengths (which correspond to chromatin loop structures) influence chromosome volume, inter-chromosomal contacts, and chromocenter organization.