Klem Research Group
The Klem Research Group at LSU develops integrative computational models to understand and exploit enzyme function. We combine quantum mechanics, molecular dynamics, and machine learning to investigate catalytic mechanisms, engineer biocatalysts, and design novel enzyme systems. Our work bridges fundamental theory and real-world application, addressing pressing challenges in medicine, biotechnology, and sustainability.
We build community-focused infrastructure such as QMzyme to automate quantum mechanical enzyme modeling. Our work integrates high-fidelity QM/MM and MD workflows to uncover catalytic mechanisms, electrostatic features, and structural determinants of activity in systems like β-lactamases.
We streamline enzyme engineering using hybrid workflows that combine QM/MM simulations with machine learning-guided predictions. Our models help identify reactive conformations, prioritize mutations, and accelerate optimization campaigns for novel biocatalysts.
We design and model multienzyme systems for PET plastic degradation, uncovering catalytic mechanisms and structural dynamics to guide the engineering of efficient depolymerization pathways. Our work contributes to sustainable biocatalysis and plastic recycling innovation.
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We’re a collaborative, curious, and growing research group dedicated to pushing the boundaries of computational enzymology. From postdocs to undergrads, each member contributes unique perspectives and strengths to our work.