SEPAWA CONGRESS 2025
Date & Time - October 15th-17th, 2025
Location - Berlin, Germany
Schrödinger is excited to be participating in the SEPAWA CONGRESS 2025 conference taking place on October 15th – 17th in Berlin, Germany. Join us for a poster session and presentation by Jeff Sanders, Research Leader of Materials Science Product Discovery at Schrödinger. Stop by booth D564 & 565 to speak with Schrödinger scientists.
OCT 16 | 11:15 
Room 12 + 13 Lecture: Molecular modeling of a hair fiber surface by coarse-grained simulation
Speaker:
Jeff Sanders, Research Leader of Materials Science Product Discovery, Schrödinger
Abstract:
Further understanding of the physical properties of the hair surface and its interactions with commonly used ingredients would help to drive new development for hair care products. Molecular simulation can provide an accurate predictive model on the outer layer of the hair to help researchers and engineers understand the fundamental physics at molecular level.1,2 In this study, we have built a MARTINI coarse-grained (CG) model focusing on the description of 18-methyl eicosanoic acid (18-MEA). The CG model was derived from an all-atom model but it overcomes the size limits of the all-atom model.3 We first used the model to characterize the hair surface to understand the distribution of 18-MEA patches. Then the model was used to virtual test the interaction of ingredients on the hair surface. Through modeling of grease molecules and shampoo surfactants on the F-layer of the hair surface, the in-situ cleaning and conditioning process are revealed at molecular scale resolution, which can be correlated to the processes of cleaning and conditioning when washing macroscopically.The MARTINI CG model provides an opportunity to understand the hair surface under different conditions. The unique mechanistic insight of these simulations can help enrich the knowledge of the functioning of the products and help optimize the product performance.
OCT 16 | 14:30
Hall Europa Poster: Beyond AI: Leveraging physics-based modeling and machine learning to develop new cosmetic products
Speaker:
Jeff Sanders, Research Leader of Materials Science Product Discovery, Schrödinger
Abstract:
In today’s dynamic market, businesses are spearheading a sustainability revolution, propelling the exploration of biomaterials to the forefront. Harnessing the power of cutting-edge data-driven multi-scale physics simulations and machine learning, researchers are meeting demand with unprecedented speed and precision. Join us for a dive into how these simulations are transforming cosmetics R&D, with illustrative real-world case studies from industrial collaborations. Experience the fusion of science and sustainability, shaping a vibrant, eco-conscious future.