Welcome to the Yasmin Shamsudin Lab
Our research is dedicated to elucidating the structural characteristics and molecular mechanisms that regulate the binding, inhibition, and catalytic activities of small molecules within enzymatic systems. Utilizing computational modeling and simulations, we also explore protein dynamics and enzyme engineering, while contributing to the development of advanced computational methods.
Protein Engineering and Drug Design
Computational Enzymology
We use molecular modelling and simulations to understand molecular mechanisms regulating inhibition and catalysis in enzymes to guide the design of novel drugs.
Key words: Homology modelling, molecular docking, molecular dynamics simulations, free energy calculations
Simulation-Guided Protein Engineering
We design and engineer functional proteins and enzymes based on predictions from quantum chemical and enhanced sampling molecular dynamics simulations.
Key words: Enhanced sampling molecular dynamics simulations, molecular biology, physical chemistry experiments
Electric fields in biomolecules
We develop and validate computational methods to accurately calculate electric fields, which could be used to predict catalysis in enzymes.
Key words: Methods development, enzymatic catalysis, reaction mechanism, covalent bond formation, covalent bond dissociation
Collaborations and Scientific Consulting Services
Collaborations
Do you have an experimental lab and want additional insight to your results? Contact us to discuss collaborations!
Consulting
Need help with your drug design or discovery pipeline? Contact us for more information about how we can help you.
Project Management
Need an experienced project manager for your drug discovery portfolio? Contact us to see how we can help you.