Computational solvation analysis of biomolecules in aqueous ionic liquid mixtures
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REVIEW
Computational solvation analysis of biomolecules in aqueous ionic liquid mixtures From large flexible proteins to small rigid drugs 1 ¨ Veronika Zeindlhofer1 · Christian Schroder
Received: 14 March 2018 / Accepted: 26 March 2018 © The Author(s) 2018
Abstract Based on their tunable properties, ionic liquids attracted significant interest to replace conventional, organic solvents in biomolecular applications. Following a Gartner cycle, the expectations on this new class of solvents dropped after the initial hype due to the high viscosity, hydrolysis, and toxicity problems as well as their high cost. Since not all possible combinations of cations and anions can be tested experimentally, fundamental knowledge on the interaction of the ionic liquid ions with water and with biomolecules is mandatory to optimize the solvation behavior, the biodegradability, and the costs of the ionic liquid. Here, we report on current computational approaches to characterize the impact of the ionic liquid ions on the structure and dynamics of the biomolecule and its solvation layer to explore the full potential of ionic liquids. Keywords Ionic liquid · Biomolecule · MD simulation
Introduction Ionic liquids (IL) are a unique class of high-performance chemical compounds with many applications in electrochemistry (Armand et al. 2009), synthesis (Itoh 2017), catalysis (Pˆarvulescu and Hardacre 2007; van Rantwijk and Sheldon 2007) as well as solvation (Hallett and Welton 2011) and extraction processes (Ventura et al. 2017). Their tunable properties via variation or modification of either the cation or the anion as well as their shared properties such as low vapor pressure, low flammability, and high thermal and electrochemical stability make them interesting solvents for various applications and started a hype in the beginning of the twenty-first century. Kunz and H¨ackl (2016) as well as Wasserscheid pointed out that the expectations followed a Gartner cycle as visible
This article is part of a Special Issue on ‘Ionic Liquids and Biomolecules’ edited by Antonio Benedetto and Hans-Joachim Galla Christian Schr¨oder
[email protected] 1
Faculty of Chemistry, Department of Computational Biological Chemistry, University of Vienna, W¨ahringerstr. 17, Vienna, Austria
in Fig. 1. The initial success of ionic liquids in (bio-) catalysis (van Rantwijk and Sheldon 2007) and solvation (Welton 1999; Gutowski et al. 2003), e.g., dissolution of cellulose (Swatloski et al. 2002), served as a technology trigger. The vast number of 1018 possible combinations of cations and anions (Holbrey and Seddon 1999) seemed to promise the design of an optimal solvent for a particular application. As a result, the term “designer solvent” was coined (Freemantle 1998) and soon joined by the rash promise “ILs are green solvents” (Earle and Seddon 2009) leading to an exponential number of paper submissions to the journal Green Chemistry. Also, the availability of ILs increased due to beginning industrial production (Plechkova and Seddon 2008). Howe
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