Molecular materials, e.g. those formed by pharmaceutical compounds, pose formidable modeling challenges. This D&D project has developed, demonstrated, and distributed breakthrough simulation techniques, powered by accurate quantum calculations, advanced statistical sampling and machine learning, to address these challenges, increasing the predictive power of simulations and bringing together computation and experiments.
The project D&D1 — Understanding Complex Molecular Crystals: Structures and Properties — unites the expertise of several groups within the MARVEL collaboration, and leverages some of the outcomes of the development work of phase I, to bring about a new level of understanding of molecular crystals. By combining physics-based and data-driven modeling this project is demonstrating how larger and more flexible compounds, such as those that make up a large fraction of last-generation drugs, can be modeled with high accuracy, describing their stability and their properties in a way that complements and augments experimental investigations.
The project is led by Michele Ceriotti.
