We present a polarisable force field parametrisation for amino acid-based ionic liquids based on the Amoeba framework. The force field has been obtained using accurate ab initio data and has been conceived to be as compatible as possible with the existing Amoeba parametrisation. We present here a validation mainly carried out using reference ab initio calculations and we show how the parametrisation is able to provide the structural features of the fluids to an excellent extent as well as to reproduce the intermolecular interaction energies.
A polarisable force field for bio-compatible ionic liquids based on amino acids anions / Russo, Stefano; Bodo, Enrico. - In: MOLECULAR SIMULATION. - ISSN 0892-7022. - 48:(2022), pp. 1650-1659. [10.1080/08927022.2022.2113810]