Molecular and multiscale modelling of the dissolution of active pharmaceutical ingredients

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The use of computational techniques in the drug-design process is ever increasing but the application of atomistic techniques to study drug delivery is still relatively limited. This proposal aims to overcome this dearth of research using atomistic methods in the area of active pharmaceutical ingredient (API) dissolution. A fully integrated multiscale approach will be taken spanning a wide range of modelling techniques. Using ab initio approaches and force-field modelling, molecular-dynamics simulations will be triggered to obtain kinetic information on phase behaviour of the API on the molecular level. Subsequent coupling with kinetic Monte Carlo and eventually continuous modelling approaches will permit the determination of macroscale dissolution rates, which are important physical quantities for determining the bio-availability of drug molecules within the body. We aim to devise a procedure by which dissolution can be simulated using theoretical means alone, ultimately providing an accurate and efficient framework for industry to apply.