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Brief Comparison between Experimental and Computationally Generated Ensembles of RNA Dinucleotides
Simón Poblete1,2, Tomás Pérez-Acle2,3,4
1Instituto de Ciencias Físicas y Matemáticas , Universidad Austral de Chile , Casilla 567 , Valdivia 5090000 , Chile.
Abstract:
The computational modeling of RNA and its interactions is of crucial importance for the understanding of the wide variety of biological functions it performs. Among these approaches, several coarse-grained models employ structural databases to derive their energy functions or to define scoring functions for structure prediction purposes. In many cases, the parametrization is done by using as a reference a set of experimentally determined structures or data obtained from Molecular Dynamics simulations. Since the two choices are clearly different, we present here a brief comparison of the essential spaces of a set of conformations of two topologically connected nucleotides generated by these means. We find that when the nucleotides are embedded into a duplex, the essential spaces of both ensembles are quite restricted and do not differ substantially. Nevertheless, when the conformational space of a free dinucleoside monophosphate simulation is compared against a similar set obtained from the structural database, the differences of the essential spaces are considerable. In addition, we show a brief comparison of a specific distance between the nucleotides which correlates with the sugar pucker of the first nucleotide and analyze its distribution under similar conditions.
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