Central State University's Research Initiation Award entitled - Computational Study of Molecular Interactions and Catalysis - proposes to investigate the hydration thermodynamics of protonated 1,2- and 1,3-propanediols and 1,3- and 1,4-butanediols, as well as protonated amino acids with sequential addition of water molecules by computational methodologies based on both wave function and density functional theory calculations. In particular, the binding enthalpies, entropies, and free energies, as well as the structures of protonated diols and amino acids with one, two, and three water molecules in the gas phase will be determined. Additionally, the project will investigate the potential energy surfaces of dispersion bound systems of He-CH4 and Ne- CH4 with CCSD(T) calculations using medium-sized basis sets and bond functions. Combined quantum mechanics and molecular mechanics Monte Carlo statistical mechanics computer simulations will be performed to investigate the origin of acetone catalysis of the decarboxylation reaction of aminomalonate in solution.
This research aims to provide an in-depth understanding of experimental observations and solvent effects on chemical activities, validate theoretical methods, establish an undergraduate computational chemistry research program at Central State University, attract underrepresented minority students to STEM fields, enhance students' research experiences, improve and integrate research and teaching at CSU, establish collaborations, and generate high quality publications. The research activities will help attract and retain students in STEM areas and prepare them for admittance into graduate or professional schools, as well as for future scientific careers.
Daqing Gao and his team of undergraduate students at Central State University, Wilberforce, Ohio have developed a computational protocol that can be used to predict the bonding free energy of association of H-bonding complexes in solution. H-bonding is a kind of attractive interaction that exists between some biological molecules. For example, H-bonding interaction is largely responsible for the formation of the three dimensional structures of DNA double helix, proteins and enzymes. Recently, H-bonding interactions has been used to design and construct supramolecular polymers such as bioadhesive materials and effective biosensors which have potential applications in biological, medical fields, as well as in materials sciences. Thus, understanding the nature of multi-point H-bonding interactions between hetereocyclic organic molecules is central to design useful building blocks of H-bonding complexes. It has been a formidable task to accurately evaluate the free energy of association of H-bonding complexes in solution due to lack of reliable theoretical models that can predict the solvation free energy of typical organic molecules, and lack of consistent theoretical methods to evaluate gas phase free energy of molecules. In this research work, Dr. Gao and his students presented an effective computational protocol that can reliably evaluate both the gas phase free energy of association and solvation free energy of H-bonded complexes with moderate amount of computations. They have tested their computational protocol on more than 30 pairs of H-bonding complexes which cover both the doubly and triply H-bonding complexes with all possible H-bonding patterns. In particular, their computational results do not support the experimentally determined the free energy of association for the two previously regarded most favorable doubly and triply H-bonded complexes in solution. This research work is accessible to undergraduate students and can be helpful in designing new H-bonding complexes. The research findings can be incorporated in undergraduate or graduate course work.
