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The European High Performance Computing Joint Undertaking (EuroHPC JU)

Polarizable Molecular Dynamics of Biocompatible Ionic Liquids

Awarded Resources (in core hours)
Karolina CPU
System Partition
1 July 2022 - 30 June 2023
Allocation Period

In the last decades, ionic liquids (ILs) and their close relatives deep eutectic solvents (DES) have increasingly attracted a huge research effort due to their varied applicability in many technological fields of societal importance.

The recent implementation of ILs based on amino acids (AAILs) is particularly relevant because of their intrinsic biocompatibility.

Despite their foreseeable use in key technological setups such as medicine, industry and preservation, the mechanisms with which AAILs interact with biological matter is still largely unknown. In this context, large scale simulations represent a powerful tool for the understanding of these mechanisms at the fundamental level.

This project aims at testing and validating an accurate model of the intermolecular potentials acting in AAILs in the view of using it for more sophisticated purposes such as the study of their interaction with biomolecules.