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Computational Chemistry Projects

Computational chemistry is a mathematical method developed for both chemistry and organic chemistry principles to be automated onto a computer program. Computational chemistry gives insight into the qualitative and quantitative chemistry results by looking at the physical properties of a chemical and calculating how the particles interact with each other.

Symmetries in Superconductors
- Conduct an computational chemistry experiment on how symmetries of a crystal can be used to describe the crystal. This type of project uses the CAChe computational chemistry program. The program allows the user to develop a three-dimensional model of the crystal with sophisticated graphics. The model can then be used to create different symmetrical views of the crystal.
Transition State of a Creatine Molecule During Dehydration
- Computation chemistry can be used to determine states of chemicals. For instance, this project can determine the transition state of dehydration of creatine into creatinine. The project can be completed using the MacSpartan Pro computational chemistry Macintosh program. The transition state of creatine into creatinine can be determined using the semi-empirical method of AM-1 for calculations.
Comparison of Relative Sweetness to Molecular Properties of Artificial and Natural Sweeteners
- Computational chemistry programs can look at the molecular properties of chemicals. Conduct a project investigating the similarities of molecular properties of both artificial and natural sweeteners in regard to their relative sweetness values. This project can be completed using the AH-B-X theory to indicate what sugars bind to receptor sites. In addition, using MacSpartan computation chemistry computer programs, you can look at the shape of the molecule and calculate the electrostatic potential, dipole, heat of formation and lowest unoccupied molecular orbital.
Simulations of Protein-ligand Complexes
- Investigate conformational space used in predicting ligand-binding modes and protein structures using a computation chemistry program, such as MacSpartan. The program allows you to develop models to use in simulations. The results from these protein structure simulations give insight into the structure of different types of molecules. Choose what type of protein molecules you want to use with the computational chemistry program.

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