New Publication from Gascon Lab:

We are excited to announce our latest publication, “Quantifying and Engineering Electric Fields in Liver Alcohol Dehydrogenase,” now available in press.

In this work, we use QM/MM simulations to investigate how active-site mutations and metal substitutions modulate the electric field inside the enzyme liver alcohol dehydrogenase (LADH). By directly computing electric fields projected along a bound carbonyl vibrational probe, we reproduce experimentally observed trends from Vibrational Stark Effect (VSE) spectroscopy and provide molecular-level insight into how electrostatic perturbations influence catalysis.

Our results establish a quantitative computational framework linking atomistic electrostatic modeling with experimentally measurable electric-field observables, helping advance the rational engineering of enzyme electrostatics for catalysis.

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