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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.

Contact Us

Please contact us through e-mail:

email at yasminshamsudin dot com.

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