Integrating computational and experimental methods for efficient biocatalytic synthesis of polyesters

Area of Science:

• Polymer Chemistry
• Biocatalysis
• Sustainable Materials

Background:

• Biocatalyzed polycondensation yields polyesters with controlled structures and functionalities.
• Enzymes enable polycondensation under mild conditions, facilitating post-polymerization modifications.
• Industrial application of enzymatic polycondensation is limited by economic factors related to biocatalyst formulation and process configuration.

Purpose of the Study:

• To address the economic and technical bottlenecks hindering industrial-scale enzymatic polycondensation.
• To present integrated experimental-computational approaches for rational planning and implementation of enzymatic polycondensation.
• To promote sustainable practices in polymer synthesis using bio-based monomers and renewable carriers.

Main Methods:

• Utilizing lipase B from Candida antarctica and cutinase 1 from Thermobifida cellulosilytica as biocatalysts.
• Employing integrated experimental-computational strategies including molecular visualization, molecular modeling, and chemometrics.
• Developing solvent-free processes with immobilized biocatalysts on renewable carriers.

Main Results:

• Demonstrated successful application of integrated approaches for planning and implementing enzymatic polycondensation.
• Showcased methods requiring modest computational power, accessible to non-specialists.
• Highlighted the sustainability aspect through solvent-free processes and bio-based materials.

Conclusions:

• Integrated experimental-computational approaches can overcome challenges in biocatalyst formulation and process integration for enzymatic polycondensation.
• Enzymatic polycondensation can be made economically viable and industrially scalable through rational design and sustainable practices.
• The described methods facilitate the development of environmentally friendly polyesters using renewable resources.