Investigating Biomolecules in Deep Eutectic Solvents with Molecular Dynamics Simulations: Current State, Challenges...

Area of Science:

• Biotechnology
• Green Chemistry
• Computational Chemistry

Background:

• Deep eutectic solvents (DESs) are gaining traction as sustainable alternatives to traditional organic solvents in various biotechnological applications.
• Their tunable properties, derived from hydrogen bond donors and acceptors, make them versatile for reactions, crystallization, and storage.
• Understanding biomolecule interactions within DESs is crucial for harnessing their full potential.

Purpose of the Study:

• To provide a comprehensive overview of current molecular dynamics (MD) simulation approaches for modeling biomolecules in DESs.
• To highlight the impact of DES components on biomolecular behavior.
• To identify future research directions for optimizing MD simulations and advancing fundamental knowledge of DES-biomolecule interactions.

Main Methods:

• Utilizing molecular dynamics (MD) simulations to investigate thermodynamic and transport processes at the atomic level.
• Analyzing the behavior and impact of individual DES components on biomolecules.
• Reviewing existing literature on experimental and simulation-based studies of biomolecules in DESs.

Main Results:

• MD simulations provide atomic-level insights into biomolecule behavior in DESs, complementing experimental findings.
• Understanding component interactions is vital for predicting and controlling biomolecular responses in DESs.
• The field of MD simulations for biomolecules in DESs is rapidly evolving.

Conclusions:

• Molecular dynamics simulations are essential for elucidating the fundamental phenomena of biomolecules in deep eutectic solvents.
• Further optimization of MD simulation methodologies is needed to fully leverage DESs in biotechnology.
• This review aims to guide future research towards enhanced understanding and application of DESs.