Hey there!

This directory contains a series of scripts I developed during my graduate studies.

My M.S. work in Computational Chemistry consisted of designing and testing the efficiencies of novel organometallic dyes used in dye-sensitized solar cells. I used Python, MATLAB, and BASH together with the Gaussian09, VASP, IETsim, and YAeHMOP softwares in HPC clusters. The computational methodologies I used were Density Functional Theory (DFT), time-dependent DFT (TD-DFT), ab initio simulations, and quantum dynamics (QD). Most of the scripts I developed were to facilitate (1) data extraction and organization, (2) data analysis and visualization, (3) generation of HPC input files and submission scripts, and (4) file type translation.

For my Ph.D. in Biophysical Chemistry I studied two isomers of a multifunctional protein primarily via Nuclear Magnetic Resonance (NMR) and Molecular Dynamics (MD) simulations and molecular docking calculations. For these I used NAMD, CHARMM, AutoDock Vina, PyMol and VMD, together with more Python and BASH for the same applications previously mentioned above.

As of 2023 I have decided to brush up my GitHub repository, improving all the scripts and updating them to python3.11+

-eichtuou