Damien Laage

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Protonation and magnesium ions shape the transition state diversity of phosphoanhydride hydrolysis in water
Simulating enzyme catalysis with electrostatically embedded machine learning potentials
Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity
Competing Reaction Mechanisms of Peptide Bond Formation in Water Revealed by Deep Potential Molecular Dynamics and Path Sampling
Activation and friction in enzymatic loop opening and closing dynamics