Simulação computacional de líquidos iônicos biocompatíveis e DNA por meio da dinâmica molecular

Abstract

In this work, the effect of the biocompatible ionic liquid choline aspartate on the structural stability of a DNA strand under different temperature conditions was investigated using molecular dynamics simulations with the GROMACS package. Structural and interactive parameters were analyzed, including the root mean square deviation (RMSD), radius of gyration (Rg), number of hydrogen bonds, and the maximum and minimum distances between DNA residue pairs. The results showed that, at moderate temperatures (298K and 370K), the presence of the ionic liquid did not compromise the integrity of the double helix, preserving essential interactions such as Watson-Crick hydrogen bonds. However, under extreme conditions (470K), greater conformational fluctuations, reduced persistence of hydrogen bonds, and significant variations in residue distances were observed, indicating increased structural flexibility. These findings suggest that choline aspartate acts in a dual manner: it preserves DNA stability under mild conditions, but at elevated temperatures it modulates its conformational response, favoring local rearrangements. The results contribute to a better understanding of the role of biomolecule-derived ionic liquids in biological systems, highlighting their potential in biotechnological applications and genetic material storage.