2025 AOCS Annual Meeting & Expo
Date & Time - April 27th-30th, 2025
Location - Portland, Oregon
Schrödinger is excited to be participating in the 2025 AOCS Annual Meeting & Expo conference taking place on April 27th – 30th in Portland, Oregon. Stop by booth #2393 to speak with us. Join us for a presentation and a Schrödinger-hosted workshop, followed by lunch and networking on April 27th.
APR 27 | 10:00AM 
The Multnomah Room Innovate big, think “small”: Optimizing formulations at the molecular level with physics-powered AI
Speakers:
Jeffrey Sanders, Product Manager and Technical Lead for CPG, Schrödinger
Katie Dahlquist, Senior Scientist, Schrödinger
Abstract:
In today’s rapidly evolving consumer industry, innovation is no longer optional – it’s essential. As demand shifts toward safer, healthier, and more sustainable products, scientists can’t afford to miss out on cutting-edge computational technologies to stay ahead.
Join us for this two-hour workshop on the practical applications of molecular scale, physics-informed AI for research scientists. This workshop is designed for researchers who are developing diverse products – from foods to detergents. Learn how computational approaches can leverage even limited available experimental data to predict ingredient and formulation behaviors at the atomic scale, with the goal to optimize product stability, solubility, and performance. This approach streamlines formulation development, minimizes trial-and-error, and reveals key mechanisms behind complex behaviors – such as emulsion stability and the effects of processing conditions on ingredients.
Participants will leave with a deeper understanding of how these technologies can improve decision-making, reduce costs, and enhance sustainability.
APR 30 | 11:35AM
Room B110-112 Understand the mechanism of fabric cleaning by molecular modeling the complex interactions at water-fabric interface
Speaker:
Haidong Liu, Application Scientist, Schrödinger
Abstract:
The demand for eco-friendly fabric care solutions necessitates rapid and efficient development of sustainable cleaning formulations. Traditional stain removal testing, relying heavily on experimental methods like spectrophotometry, can be time-consuming and resource-intensive due to the variables involved (e.g., water temperature, hardness, pH). This study leverages molecular modeling as an alternative to accelerate the development of sustainable fabric care products. By employing molecular dynamics simulations, we investigate the microscopic interactions between water, fabric materials, and stains and cleaning ingredients, which include fats, surfactants, and fragrance, at the molecular level.
Our interfacial simulations mimic the washing process, providing insights into the cleaning mechanisms under different conditions. The goal of the study is to improve the fundamental understanding of interactions driving stain removal, including the role of surfactants, water properties, and fabric surface characteristics. The insights from the simulations would accelerate the development of novel, eco-friendly cleaning agents by enabling rapid screening of potential candidates and minimizing the need for extensive experimental trials. This approach offers a powerful tool for designing sustainable fabric care products that are both effective and environmentally conscious.