Computer resources currently consist of a 32-processor Beowulf Cluster from Parallel Quantum Solutions, two Alpha-264 dual-processor Unix workstations, two Alpha-164 Unix workstations, a five-node PentiumIII Linux cluster, two dual-Xenon processor Linux workstations, two dual-Opteron Linux workstations, and five PC’s. Disk space on these machines totals over 3 TB. Since the beginning of the CCG in January of 1994, students in the group have attended over 50 conferences or symposiums (including four national ACS meetings) and made over 130 presentations.

Some Current Projects:

5) Compute standard enthalpies of formation for a select set of thiol ethers formed from the reaction a thiol to an alkene. This project is a collaboration with Dr. Charles E. Hoyle of the Department of Polymer Science at the University of Southern Mississippi.

4) Compute conformational energies for select naphthylquinoline derivatives to correlate with experimental thermodynamics of binding selectivity to triplex DNA versus the more common duplex from. This project is a collaboration with the MC Molecular Biophysics Research Group of Dr. G. Reid Bishop.

3) Compute the conventional strain energy of small homocyclic and heterocyclic compounds. Computation of ringstrain in homocycles is fairly common, but few other groups have expanded their studies to include heterocycles. One reason is the large number of additional calculations needed to compute their strain energy. We have already studied the ringstrain in oxaziridine, oxazetidine, oxadiazetidine, ethylene oxide, and substituted derivatives of oxaziridine. In addition to computing the stability and reactivity of individual systems, we wish to see if general trends exist for ringstrain among similar systems. We have also investigated the relationship between conventional strain energy and the gem-dimethyl effect.

2) Study the effect of solvation on the parent and zwitterionic forms of particular amino acids. In the gas phase, the zwitterion is less stable than the parent system. How much stabilization does solvation bring? Can this stabilization be gained with the addition of only a few water molecules? How much does the geometry change when the ion is solvated?

1) Examine bonding and structural trends in series of small molecules isoelectronic to acetylene. Previous studies have involved GeCH₂, GeSiH₂, Ge₂H₂ , CPH₂⁺, BNH₂, BPH₂, BAsH ₂, AlNH₂, AlPH₂, and GaNH₂. Projects involving these studies are often used as intro projects because some useful results can be generated fairly quickly.

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