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Computational Enzymology

Using computational methods like molecular modelling, molecular dynamics simulations, and free energy and electric field calculations, we strive to understand how drugs bind to a range of enzymes, with the objective to create more efficient drugs with less side effects.



Our list of probed enzymes keep expanding. So far, we have investigated binding modes and mechanisms of NSAIDs in COX-1 and COX-2, inhibitors of IRAP, aldehydes in LADH, and antibiotics and inhibitors in various betalactamases.


β-lactamase and antibiotics

β-lactamases break down current antibiotics, causing antibiotic resistance.

How do antibiotics and inhibitors bind to these enzymes and which structural features causes enzyme promiscuity?


COX-1 & 2 and NSAIDs

Cyclooxygenase (COX) 1 and 2 are the target enzymes of Non-steroidal anti-inflammatory drugs (NSAIDs). 

How do NSAIDs bind to these enzymes and which structural features and molecular mechanims causes tight-binding and selectivity towards either isoform?



Liver alcohol dehydrogenases (LADH) convert alcohol to aldehydes. 

Is it possible to predict how amino acid substitutions will affect catalytic rates or efficiencies using computational methods?



Insulin-regulated aminopeptidases (IRAP) are potential targets for treatment of Alzheimers disease.

Understanding the structural features regulating inhibitor binding in IRAP could be the key to designing more efficient inhibitors and future Alzheimers drugs.

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