Yasmin Shamsudin Lab
Our group uses computational modeling and simulations to understand molecular mechanisms and interactions between ligands and proteins that drive binding, inhibition, and catalysis.
Computational Enzymology
Homology modelling, molecular docking, molecular dynamics simulations, free energy calculations
We use molecular modelling and simulations to understand molecular mechanisms regulating inhibition and catalysis in enzymes.
Our interests include antibiotics and inhibitors in beta-lactamases, NSAIDs in COX-1 and COX-2, IRAP inhibitors, and aldehydes in LADH.
Electric fields in biomolecules
Methods development, Enzymatic catalysis
Electric fields contribute to catalysis in enzymes. We are developing and validating a computational method for accurately predicting electric fields from molecular modeling and simulations.
Protein Engineering
Enhanced sampling molecular dynamics simulations, molecular biology, physical chemistry experiments
We design and engineer functional proteins and enzymes based on predictions from quantum chemical and enhanced sampling molecular dynamics simulations. Our designed proteins are further expressed and subjected to physical chemistry experiments to validate our models and predictions.