Beyond the bench: Getting started with molecular dynamics simulations

Materials science R&D is entering a new era where experiment and computation work together to accelerate discovery. Molecular Dynamics (MD), especially when used in tandem with Machine Learning (ML), is transforming how scientists understand structure–property relationships, predict performance, and reduce costly trial-and-error. Experimentalists can now simulate interfaces, defects, polymers, and electrolytes before stepping into the lab.

Modern MD engines, like Desmond from Schrödinger, makes scalable, high-performance simulations accessible, linking atomic insight to real-world materials challenges. By integrating ML with physics-based MD, researchers can screen candidates faster and make smarter decisions.

Join Schrödinger’s Katie Dahlquist, as she’ll show you how Desmond can be used to improve your development. Learn from live demos for materials formulations and predictive workflow. During the webinar, you will be able to ask questions and leave with an understanding of how to start incorporating MD into your R&D strategy.

Webinar Highlights:

• Discover an accessible, intuitive platform for starting MD simulations
• Learn how Desmond adds value to experimental studies
• See digital compatibility screening in action
• Get started with molecular dynamics simulations using Materials Science Maestro