Bio-Applications

Artificial bone scaffolds: 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.

Artificial Enzymes: We predict the structure of artificial enzymes based on multimetallic peptides. Our approach allows for first principle calculations and molecular dynamics. The methodology is also inspired by the approach used for protein systems considering that experimentally determining their three dimensional structure remains an open challenge.

Related Publications:

J. L. Mendoza-Cortes, Dissertation Ph.D., California Institute of Technology, 2012.