Applications of computational tools for molecular modeling (Discovery Studio, ICM-Pro, MOE, and YASARA) and data science (ADMET Predictor, KNIME, Origin Pro, Prism, Python, and R) to computational toxicology, drug discovery, homology modeling, molecular dynamics, and protein structure/function prediction. Current special interests include therapeutics for neurodegenerative disorders (Alzheimer’s, Parkinson’s, and motor neuron diseases) and infectious diseases (COVID-19).
3D alignment of acetylcholinesterase (AChE) from mouse (magenta) and electric eel (gray) showing the amino acid residues of the catalytic triad.
