"Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with ..."

Rae A. Corrigan Grove et al. (2025)

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DOI: 10.1021/ACS.JCIM.5C01152

access: closed

type: Journal Article

metadata version: 2025-11-15

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Rae A. Corrigan Grove, Michael A. Moxley, Christian F. A. Negre, Marc J. Cawkwell, Anders M. N. Niklasson, Susan M. Mniszewski, Nathan Smith, Kevin Prososki, Mark A. Wilson, Michael E. Wall:
Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis. J. Chem. Inf. Model. 65(20): 11079-11093 (2025)

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