The overarching objective of this project is to foster and sustain a vibrant scientific community bringing together researchers from the University of Chicago and the CNRS through the organization of a kickoff meeting at the International Institute of Research in Paris. This initiative complements an existing International Research Project jointly supported by CNRS Mathematics and CNRS Chemistry, which connects leading scientists from both institutions. The project focuses on molecular simulation, a powerful computational approach used to understand how molecules behave in fields such as medicine, chemistry, and materials science. Simulating molecular processes is extremely challenging because it involves complex physical laws, large-scale computations, and events that unfold over very different time scales. Progress, therefore, hinges on close collaboration between mathematicians, computer scientists, and molecular scientists. Recent advances in computing power and artificial intelligence offer new opportunities to make these simulations faster, more accurate, and more predictive. The proposed kickoff meeting will serve as a catalyst for building a durable transatlantic partnership, encouraging collaboration across disciplines and career stages. By bringing together senior researchers and young scientists, it will help establish a shared scientific culture and lay the foundation for innovative, long-term joint research efforts.