The scaled-charge additive force field for amino acid based ionic liquids

Abstract

Ionic liquids (ILs) constitute an emerging research field. New ILs involve more and more organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their evolutional connection to proteins. We report a new non-polarizable force field (FF) for the eight AAILs comprising 1-ethyl-3-methylimidazolium cation and amino acid anions. the anions were obtained via deprotonation of carboxyl group. Specific cation-anion non-covalent interactions were taken into account by computing electrostatic potential for ion pairs. the van der Waals interactions were adopted from the CHARMM36 FF with minor modifications. Compatibility between our parameters and CHARMM36 parameters is preserved. (C) 2014 Elsevier B.V. All rights reserved.