Synergizing Science and Innovation: Developing Sustainable Detergents with Computational Modeling and Experiments

Dr. Mehdi D. Davari, Leibniz Institute of Plant Biochemistry, Germany

The modern laundry detergents present a complex interplay of diverse components – enzymes, surfactants, builders, bleaching agents, and minor additives, all synergistically engineered to remove stains. A fundamental comprehension of the molecular interactions between these components stands as a pivotal avenue for advancing the formulation, performance, and sustainability of detergent industry products.

In this presentation, I will delve into the research conducted within the Henkel Innovation Campus for Advanced and Sustainable Technologies (HICAST) between 2014 and 2019 at RWTH Aachen University. HICAST’s primary focus was on developing novel, sustainable laundry detergents by unlocking the mysteries surrounding interactions among detergent components. Our primary objective was to deeply probe the molecular dynamics governing the boosting of protease activity in detergent enzymes when interacting with polymers and surfactants. Our multidisciplinary approach, integrating computational modeling (atomistic and coarse-grained molecular dynamic simulations), alongside colorimetric analysis and biophysical characterization methods (CD, FCS, ITC, and DLS), and innovative enzyme engineering, outlined a promising workflow. This methodology provided us with profound molecular insights into the mechanisms that govern this enhancement and effectively elevate detergent performance. Importantly, the profound understanding of the fundamental principles underpinning increased protease performance holds promise for applications across diverse detergent enzymes. It is poised to revolutionize the engineering of enzymes, polymers, and surfactants compositions in the realm of modern laundry detergents.

This presentation offers a glimpse into a realm where computational modeling, enzyme engineering, and soft matter engineering converge, opening the door to an era of more sustainable, high-performing detergent formulations.