A paper published by the Adsorption & Advanced Materials Lab last year has been selected as a Most Accessed Article for 2014 in the Journal of Materials Chemistry B, and as such it has been included in the Most Accessed Articles 2014 web collection. The featured paper is Screening of bio-compatible metal-organic frameworks as potential drug carriers using Monte Carlo simulations, by Maria C. Bernini, David Fairen-Jimenez,* Marcelo Pasinetti, Antonio J. Ramirez-Pastor and Randall Q. Snurr, J. Mater. Chem. B, 2014, 2, 766-774.
The paper describes for the first time the use of computational methods based on grand canonical Monte Carlo simulations for screening a series of bio-compatible porous metal-organic frameworks (MOFs) as carrier systems for drug molecules. MOFs, one of the most exciting developments in recent porous materials science, show great promise in nanomedicine applications due to their large pore volumes and structural properties. MOFs have the potential to deliver drugs (including siRNAs and small peptides) in a more targeted and timely way, with the potential of radically improving patients’ experience of treatments for Alzheimer’s and chemotherapy for cancer. By using molecular simulations, we were able to study the adsorption mechanisms of drugs on MOFs and to analyse the influence of the MOF textural properties such as pore volume and pore size distribution in the drug adsorption–delivery phenomena on these interesting materials.
The paper can be accessed from DOI: 10.1039/C3TB21328E
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