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Equilibrium Path Sampling Data for Two Glycosynthetic Reactions of Thermatoga maratima Alpha-L-Fucosidase D224G

Creator:

Burgin, Tucker and Mayes, Heather B.

Description:

This project aimed to discover and analyze the molecular mechanism of synthesis of two particular fucosylated oligosaccharide products in a mutant enzyme, Thermatoga maratima Alpha-L-Fucosidase D224G, whose wild type performs the opposite reaction (cleavage of fucosyl glycosidic bonds). Discovery of the mechanism was performed using an unbiased simulations method known as aimless shooting, whereas analysis of the mechanism in terms of the energy profile was performed using a separate method known as equilibrium path sampling. The data here concerns the latter method. and The contents of the atesa_master.zip are the ATESA GitHub project. A Python program for automating transition path sampling with aimless shooting using Amber. https://github.com/team-mayes/atesa

Keyword:

Equilibrium Path Sampling, Transition Path Sampling, Enzymatic Mechanism, and GH29

Citation to related publication:

Burgin, T., & Mayes, H. B. (2019). Mechanism of oligosaccharide synthesis via a mutant GH29 fucosidase. Reaction Chemistry & Engineering, 4(2), 402–409. https://doi.org/10.1039/C8RE00240A

Discipline:

Engineering