Docking of 4-O-acetylated sialoglycans onto mammalian sialic acid esterase (SIAE) by molecular dynamics

Published: 1 October 2024| Version 1 | DOI: 10.17632/s6jxg2pr4r.1
Contributor:
Danilo Ide

Description

Trajectory files of 10 ns production MD runs to dock 4-O-acetylated sialoglycans, with different glycosidic linkages (a2-3, a2-6). Files are named according to the substrate used for docking. 4-O23 corresponds to Neu5,9Ac2a2-3Galb1-4GlcNAca-OH 4-O26 corresponds to Neu5,9Ac2a2-6Galb1-4GlcNAca-OH

Files

Institutions

McGill University Department of Biochemistry

Categories

Molecular Dynamics, Molecular Docking

Related Links

Article
https://doi.org/10.1016/j.jmb.2024.168801
is derived from this dataset

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