Taking a multiscale modeling approach
Calculating the antimicrobial activity of surfactants in cleaning products.
Read about the multiscale modelling approach to assess surfactants' antimicrobial activity in cleaning products. Using the Automated Fragmentation and Parametrization (AFP) protocol in Simcenter Culgi.
The researchers studied how fatty acid surfactants interact with and adhere to the inner membrane of Gram-negative bacteria, such as E. coli. Their findings reveal how factors like surfactant chain length, concentration, and aggregation behavior affect the surfactants' antimicrobial effectiveness, supporting previous experimental results. This white paper highlights the potential of computational tools to enhance the design and optimization of detergent formulations for the cleaning industry.