Bioapplications


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Hydrogels

We use transition state theory for the calculation of reaction rates in polymer hydrogel network formation. This enables the determination of optimum concentrations for polymerization reactions and preparation of coarse grained force fields. Hydrogels are aqueous polymer systems that may exhibit significant strength depending on their composition and structure (e.g. crosslinking). The equilibrium between strength and elasticity makes these materials a potential scaffolding material for cartilage, tendons and ligaments.

Metal Organic Complex arrays

We predict the structure of Metal Organic Complex Arrays (MOCA) QM and Force Field based molecular mechanics. The methodology is inspired by the approach used for enzymatic systems considering that experimentally determining their three dimensional structure remains an open challenge.