I'm a computational chemist with a passion for molecular modeling, quantum mechanics, and biophysics. I thrive on solving complex problems through simulation and advanced theoretical methods.
- Investigating the effects of ionic liquids on squaraine-based fluorescent materials through TD-DFT and EFP/TDDFT calculations.
- Modeling lipid membrane disruption by ionic liquids using molecular dynamics (MD) simulations.
- Exploring the binding dynamics of TMPyP4 with G-quadruplex DNA using free-energy calculations and MD simulations.
- Advanced EFP/TDDFT methods for modeling complex systems.
- Exploring new tools for automating quantum mechanical region setups and data analysis with Python.
- I'm open to collaborations on molecular dynamics, quantum chemistry simulations, and thermodynamic modeling. Let’s work together on tackling complex challenges in biomolecular systems or material science!
- Quantum Chemistry: DFT, TD-DFT, EFP methods, and their applications in studying molecular systems.
- Molecular Dynamics: Free energy calculations, protein-ligand interactions, and lipid bilayer studies.
- Data Analysis Automation: Using Python for custom computational tools.
- You can reach me via email at [sdd313@msstate.edu]