Fundamental Insights into Proton-Coupled Electron Transfer in Soybean Lipoxygenase from Quantum Mechanical/Molecular Mechanical Free Energy Simulations

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Date: Feb. 28, 2018
From: Journal of the American Chemical Society(Vol. 140, Issue 8)
Publisher: American Chemical Society
Document Type: Report
Length: 59 words

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Abstract :

The proton-coupled electron transfer (PCET) reaction is studied with mixed quantum mechanical/molecular mechanical (QM/MM) free energy simulations.The simulation results are used to calculate the kinetic isotope effects for the wild-type enzyme (WT) and the L546A/L754A double mutant (DM). The simulations suggest that the overall protein environment is important for conformational sampling of active substrate configurations aligned for proton transfer.

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Gale Document Number: GALE|A536744773