Molecular simulation study of how the flexibility of cages affects gas molecules adsorption in POCs
Siyuan Yang (PhD Student)
Porous molecular materials with decent porosity are relatively rare comparing with the bonded porous materials (MOFs, COFs, ZIFs) with extended network. Porous Organic Cages (POCs) are packed with discrete cage molecules by vdw and electronic interactions, which gives them unique processing ability for different gas/liquid adsorption/separation applications. Up to now, many molecular simulations of gas/liquid adsorption were performed by treating the nanoporous adsorbent framework rigid and fixed, which should not be true for flexible POC frameworks. In this project, porous organic cages are used to study how flexibility will affect adsorption applications. We use MD/MC technique to allow framework vibrate during simulation, and compare the result with rigid framework approaches which were proved to be adequate for the prediction of extended network frameworks. We found flexible framework approach(MDMC) with DREIDING+TraPPE host guest force field shows best agreements with experimental data, and the vibration of POCs tend to compromise gas adsorption at room temperature.
Synthesis of CJ-15,801 and its biological applications
Zachariah Stueven (MRes Student)
There is a large global burden from parasitic diseases with new resistant strains being discovered regularly. For this reason, researchers must develop new treatment methods. The improvement of existing drugs by the use of delivery systems could be a potential solution. These carrier systems hypothetically can carry the drug to the infected site without affecting the host and is an excellent way to improve current treatments. This could be done through the development of small molecular weight molecules able to take advantage of the cellular transport mechanisms present on the cellular surface. Pantothenic acid is a molecule crucial for the growth and development of all species as it is the key building block of Cofactor A (CoA). Pantothenic acid derivatives have shown the ability to transport both small molecules and large biomolecules into different parasites. This makes them promising transport units.