Computational drug formulation

Drug formulations are complex mixtures of chemical components.  Once a formulation reaches the gastrointestinal (GI) tract, it is diluted and comes into contact with bile and digestive enzymes which can modify the formulation producing a mixture that is difficult to study experimentally.  This project will use molecular dynamics, a powerful computational modelling technique, to investigate the structure of drug formulations and how formulations behave within the GI tract. We believe that MD simulations will become an essential tool for drug formulators in the future.

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