Katarzyna Maksimiak participates in HPC Materials Chemistry Consortium

Katarzyna Maksimiak represented the NICE group at the second HPC Materials Chemistry Consortium on "Modelling of Advanced Functional Materials using Terascale Computing". The conference took place at University of Cardiff, Wales, 6-8 April, 2016.


The HPC Materials Chemistry Consortium, established in 1994, has played a major role in UK computational science.


Katarzyna Maksimiak presented her poster, titled "Computational Study of Proteins Confined in Mesoporous Materials for Therapeutic Applications."

She will use ARCHER supercomputer for 6 months to study behavior of biomolecules confined in ordered amorphous silica through all-atom molecular dynamic simulations with explicit water and counter-ions.The simulations will provide a better understanding of the interplay between the adsorbed proteins and mesoporous materials which is necessary to improve drug delivery systems by improving stability and controlled release of the active drug at the site of interest.