Molecular simulation of thermophysical properties for enzyme catalysis in DES-based solvents

• Applicant: Professor Dr.-Ing. Niels Hansen
• Subject Area: Biological Process Engineering ; Technical Thermodynamics
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 528814716

Molecular dynamics simulations are conducted to predict thermodynamic and transport properties of deep eutectic solvents (DESs) and their aqueous mixtures and provide a detailed molecular understanding, which is essential to guide the design of DESs because the physical effects resulting in deviations from ideal mixing behaviour and in the reduction of the melting temperature are still not well understood. The static and dynamic properties of catalytic peptides and enzymes as well as their stability and their binding affinity toward substrates and products in varying solvent environments will be assessed by free-energy calculations. Moreover, it will be evaluated how the solvent environment modulates the solubility of substrates and products. A database containing fundamental properties such as melting temperatures, viscosities, or solubilities of DES systems reported in the literature will be established that can be enriched by properties measured or calculated within the research unit. For this purpose, thermodynamic models and machine-learning approaches will be leveraged such that preliminary screening of solvent candidates can be performed before detailed atomistic simulations are carried out.

• DFG Programme: Research Units
• Subproject of: FOR 5730: Customized Deep Eutectic Solvents for Biocatalysis – a circular approach from molecular interactions to process parameters – (DESMOL2PRO)