A plethora of experimental and computational tools are used to improve the understanding of biomolecular structure-function relationships. At the intersection of theoretical and experimental approaches stand data analysis studies that use a large pool of structures available within structural databases, such as the PDB, to show patterns in large ensembles of macromolecular structures.
Here we plan to demonstrate how, using NtC’s for local conformational description of nucleic acids [1,2], we can construct probability density maps for DNA fragments. Maps are constructed for relevant combinations of DNA building blocks and selected interacting atom/group [3]. These can be further examined or superposed to elucidate guiding patterns of interaction in biomolecular interfaces.