CECAM Workshop 2026
Date & Time - October 14th-16th, 2026
Location - Lyon, France
Schrödinger is thrilled to serve on the organizing committee for the upcoming workshop, “Coarse-Graining in the Age of Machine Learning and Molecular Design” on October 14th – 16th in Lyon, France.
At the event, our team will deliver a talk, “Bridging Scales in Formulation Science: Coarse-Grained Simulations with the Schrödinger Software Suite,” showcasing how tailored CG methodologies (like DPD and Martini) accelerate product design.
Don’t miss the chance to share your work at the intersection of CG modeling and machine learning. Register or submit your abstract! Discuss your work challenges with Schrödinger scientists at the workshop.
Bridging Scales in Formulation Science: Coarse-Grained Simulations with the Schrödinger Software Suite
Speaker:
Irene Bechis, Principal Scientist I, Materials Science Applications Science
Abstract:
Coarse-grained (CG) modeling has emerged as a vital approach for probing the behavior of complex molecular systems at length- and timescales beyond the reach of conventional atomistic molecular dynamics (MD). Driven by the necessity to bridge the gap between microscopic interactions and macroscopic phenomena, the field has recently experienced rapid acceleration in both foundational method development and diverse industrial applications. To keep pace with these modern advancements, the Schrödinger software suite has continuously evolved, integrating cutting-edge CG workflows and rigorously validating them against increasingly complex and challenging systems.
This presentation showcases the value of the CG approach through case studies spanning applications in the areas of pharmaceutical formulations and consumer packaged goods. Key examples will include modeling the self-assembly, mRNA encapsulation, and delivery mechanisms of lipid nanoparticles (LNPs) and simulating how complex commercial formulations interact with, penetrate, or modify biological substrates such as hair and skin. Utilizing a range of distinct CG methodologies—specifically Dissipative Particle Dynamics (DPD) and the Martini force field framework—we demonstrate how tailored simulation workflows can accelerate product design.
Collectively, these case studies illustrate how modern CG modeling within the Schrödinger ecosystem provides critical insights that enable the rational design and optimization of next-generation therapeutic and consumer products.