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Computer-aided Small-Molecule Formulation and Drug Delivery
Rational design of new formulations depends crucially on an understanding of the relationship between molecular structure and formulation characteristics. The latest advancements in simulation techniques and computer hardware, have started to enable molecular modelling to contribute invaluable information complemental to experimental characterization and to screen a large number of candidate materials and formulations for key properties. In this presentation, we will discuss examples of key physics-based modelling techniques to support the formulation process, including the analysis of chemical degradation, property characterization, as well as intermolecular interactions between different components of a formulation and their self-assembly.

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