Predicting the Properties of Materials and Biomolecules with Computer Modeling

Abstract: The advance of theoretical chemistry methods and the increase in computing power have resulted in the frequent use of computer in chemistry, material science, and biology. Zeolitic imidazole frameworks (ZIFs) are a subclass of MOFs which are materials that are made by coordinating transition metal ions to organic ligands to form porous network structures. We have performed Gibbs ensemble Monte Carlo simulations to study the equilibrium selectivity for an equimolar mixture of CO2 /CH4 in ZIF-93 at 298K and for pressures up to 80 bar. The results of the simulations revealed the role of pressure in the separation performance of ZIF-93 and the preferential adsorption sites of CO2 and CH4. We also present our initial work for Molecular Dynamics simulations of human Inosine Triphosphatase (ITPA) with a P32T mutation complexed with the ITP substrate in explicit aqueous solution. ITPA is an enzyme that is responsible for maintaining a proper level of nonstandard nucleotides in cells. These studies will improve our understanding of gas separation of porous materials and the mechanism of ITPA substrate Binding