Publisher DOI: 10.1021/acs.jctc.1c00274
Title: Comparison and Validation of Force Fields for Deep Eutectic Solvents in Combination with Water and Alcohol Dehydrogenase
Language: English
Authors: Bittner, Jan Philipp  
Huang, Lei 
Zhang, Ningning 
Kara, Selin 
Jakobtorweihen, Sven 
Issue Date: 10-Aug-2021
Source: Journal of Chemical Theory and Computation 17 (8): 5322-5341 (2021-08-10)
Abstract (english): 
Deep eutectic solvents (DESs) have become popular as environmental-friendly solvents for biocatalysis. Molecular dynamics (MD) simulations offer an in-depth analysis of enzymes in DESs, but their performance depends on the force field chosen. Here, we present a comprehensive validation of three biomolecular force fields (CHARMM, Amber, and OPLS) for simulations of alcohol dehydrogenase (ADH) in DESs composed of choline chloride and glycerol/ethylene glycol with varying water contents. Different properties (e.g., protein structure and flexibility, solvation layer, and H-bonds) were used for validation. For two properties (viscosity and water activity) also experiments were performed. The viscosity was calculated with the periodic perturbation method, whereby its parameter dependency is disclosed. A modification of Amber was identified as the best-performing model for low water contents, whereas CHARMM outperforms the other models at larger water concentrations. An analysis of ADH's structure and interactions with the DESs revealed similar predictions for Amber and CHARMM.
URI: http://hdl.handle.net/11420/10351
ISSN: 1549-9618
Journal: Journal of chemical theory and computation 
Institute: Thermische Verfahrenstechnik V-8 
Technische Biokatalyse V-6 
Document Type: Article
Project: Rational Analyse der strukturellen und funktionellen Veränderungen von Oxidoreduktasen in unkonventionellen Reaktionsmedien 
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