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- Title
Solvation of Model Biomolecules in Choline-Aminoate Ionic Liquids: A Computational Simulation Using Polarizable Force Fields.
- Authors
Russo, Stefano; Bodo, Enrico
- Abstract
One can foresee a very near future where ionic liquids will be used in applications such as biomolecular chemistry or medicine. The molecular details of their interaction with biological matter, however, are difficult to investigate due to the vast number of combinations of both the biological systems and the variety of possible liquids. Here, we provide a computational study aimed at understanding the interaction of a special class of biocompatible ionic liquids (choline-aminoate) with two model biological systems: an oligopeptide and an oligonucleotide. We employed molecular dynamics with a polarizable force field. Our results are in line with previous experimental and computational evidence on analogous systems and show how these biocompatible ionic liquids, in their pure form, act as gentle solvents for protein structures while simultaneously destabilizing DNA structure.
- Subjects
IONIC liquids; BIOMOLECULES; DNA structure; MOLECULAR dynamics; PROTEIN structure; SOLVATION; OLIGOPEPTIDES; OLIGONUCLEOTIDES; MOLECULAR interactions
- Publication
Molecules, 2024, Vol 29, Issue 7, p1524
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules29071524