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Investigating biomolecules in deep eutectic solvents with molecular dynamics simulations : current state, challenges and future perspectives
Citation Link: https://doi.org/10.15480/882.9168
Publikationstyp
Journal Article
Date Issued
2024-02-02
Sprache
English
TORE-DOI
Journal
Volume
29
Issue
3
Article Number
703
Citation
Molecules 29 (3): 703 (2024)
Publisher DOI
Scopus ID
Publisher
Multidisciplinary Digital Publishing Institute
Peer Reviewed
true
Deep eutectic solvents (DESs) have recently gained increased attention for their potential in biotechnological applications. DESs are binary mixtures often consisting of a hydrogen bond acceptor and a hydrogen bond donor, which allows for tailoring their properties for particular applications. If produced from sustainable resources, they can provide a greener alternative to many traditional organic solvents for usage in various applications (e.g., as reaction environment, crystallization agent, or storage medium). To navigate this large design space, it is crucial to comprehend the behavior of biomolecules (e.g., enzymes, proteins, cofactors, and DNA) in DESs and the impact of their individual components. Molecular dynamics (MD) simulations offer a powerful tool for understanding thermodynamic and transport processes at the atomic level and offer insights into their fundamental phenomena, which may not be accessible through experiments. While the experimental investigation of DESs for various biotechnological applications is well progressed, a thorough investigation of biomolecules in DESs via MD simulations has only gained popularity in recent years. Within this work, we aim to provide an overview of the current state of modeling biomolecules with MD simulations in DESs and discuss future directions with a focus for optimizing the molecular simulations and increasing our fundamental knowledge.
Subjects
biomolecules
deep eutectic solvents
enzymes
molecular dynamics simulations
protein–DESs interactions
proteins
DDC Class
660: Chemistry; Chemical Engineering
Publication version
publishedVersion
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Name
molecules-29-00703-v2.pdf
Type
Main Article
Size
2.37 MB
Format
Adobe PDF