In this work, we present and discuss the results of ab initio molecular dynamics calculations,including a correction for the dispersive forces, to determine which conformations are thermodynamically available and can be adopted in the crystal. We have chosen a system of biological and medical interest that is involved in mutations, the RNA base uracil derivative, 5-formyluracil, a major oxidation product of thymine (DNA base). Our aim is to deepen the investigation of the intermolecular interactions and their influence on the phenomenon of polymorphism (the ability of a molecule to crystallize in different three-dimensional structures), including both the electrostatic and dispersive components.

Ab initio molecular dynamics of 5-formyluracil polymorphs

241st National Meeting (2011)

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