Gaining experience with the supercomputer cluster can actually be a part of your coursework! The cluster has been used for teaching physical chemistry and biophysical chemistry courses. It's bringing the high-impact experience of collaborative research to many students through discovery-guided group projects.
Goals of cluster-based group projects
- To use computational experiments to explore theoretical concepts
- To provide training to disseminate scientific results through oral and poster presentations
- To analyze and produce data shareable to the scientific community through publications
- Determination of the van der Waals constants of common gas molecules. Developing potential energy surfaces and derive van der Waal's coefficients using Lennard-Jones parameters obtained from the results.
- Effect of substitution on the redox and protonation equilibria of quinones. Calculation of the free energy changes for the electron and proton addition reactions of various substitutions.
- Impact of quinone substitution on the hydride transfer energetics. Calculation of the free energy changes for the hydride-transfer reactions between lumiflavin and various substituted quinones.
- Exploring the dynamics of G-protein coupled receptors (GPCRs).
- Comparisons of the Intrinsic Dynamics of enzymes involved in metabolic pathways and develop a dynamic-based tool for the functional identification of proteins.
- Comparison of the intrinsic dynamics of the Cytochrome P450 superfamily to understand if the difference in atomic fluctuations is related to substrate specificity.
- Classification of aminoacyl-tRNA synthetases (AARSs) based on their intrinsic dynamics.