Dataset for the Manuscript: Structural and mechanistic insights into the cleavage of clustered O-glycan patches-containing glycoproteins by mucinases of the human gut (in revision)
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https://zenodo.org/record/6521229
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资源简介：
This dataset provides the classical and QM/MM MD simulation trajectory data to the manuscript: <strong>Structural and mechanistic insights into the cleavage of clustered O-glycan patches-containing glycoproteins by mucinases of the human gut</strong> The data set contains classical MD simulations of AM0627 with three substrate peptides P1, P2, P9, and BT4244 with glycopeptides, as well as QM/MM metadynamics simulations for our manuscript. PDB files for Figures 4,5 and Figure S5-8,10 are also included.
提供机构：
Copenhagen Center for Glycomics, Department of Cellular and Molecular Medicine, University of Copenhagen, Copenhagen, Denmark; Institute of Biocomputation and Physics of Complex Systems, University of Zaragoza, Mariano Esquillor s/n, Campus Rio Ebro, Edificio I+D, Zaragoza, Spain; Departamento de Química, Universidad de La Rioja, Centro de Investigación en Síntesis Química, E-26006 Logroño, Spain; Departament de Química Inorgánica i Orgánica and Institut de Química Teorica i Computacional, Universitat de Barcelona, 08028 Barcelona, Spain; Departamento de Biofísica e Farmacologia, Instituto de Biociências, Universidade Estadual Paulista, Botucatu, Brazil
创建时间：
2022-05-05
