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用于绘制、构建和显示碳水化合物的计算工具:可视化指南。

Computational tools for drawing, building and displaying carbohydrates: a visual guide.

作者信息

Lal Kanhaya, Bermeo Rafael, Perez Serge

机构信息

Univ. Grenoble Alpes, CNRS, CERMAV, 38000 Grenoble, France.

Dipartimento di Chimica, Università Degli Studi di Milano, via Golgi 19, I-20133, Italy.

出版信息

Beilstein J Org Chem. 2020 Oct 2;16:2448-2468. doi: 10.3762/bjoc.16.199. eCollection 2020.

Abstract

Drawing and visualisation of molecular structures are some of the most common tasks carried out in structural glycobiology, typically using various software. In this perspective article, we outline developments in the computational tools for the sketching, visualisation and modelling of glycans. The article also provides details on the standard representation of glycans, and glycoconjugates, which helps the communication of structure details within the scientific community. We highlight the comparative analysis of the available tools which could help researchers to perform various tasks related to structure representation and model building of glycans. These tools can be useful for glycobiologists or any researcher looking for a ready to use, simple program for the sketching or building of glycans.

摘要

绘制和可视化分子结构是结构糖生物学中最常见的一些任务,通常会使用各种软件。在这篇观点文章中,我们概述了用于聚糖绘制、可视化和建模的计算工具的发展情况。本文还详细介绍了聚糖和糖缀合物的标准表示方法,这有助于在科学界内交流结构细节。我们重点介绍了对现有工具的比较分析,这有助于研究人员执行与聚糖结构表示和模型构建相关的各种任务。这些工具对于糖生物学家或任何寻求用于绘制或构建聚糖的即用型简单程序的研究人员可能会很有用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1621/7537382/8c7afd2b78db/Beilstein_J_Org_Chem-16-2448-g002.jpg

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