School of Chemistry, The University of Manchester, Manchester Institute of Biotechnology, 131 Princess Street, Manchester M1 7DN, UK.
Curr Opin Struct Biol. 2018 Jun;50:58-64. doi: 10.1016/j.sbi.2017.11.008. Epub 2017 Dec 15.
Glycosaminoglycans are long unbranched and complex polysaccharides that are an essential component of mammalian extracellular matrices. Characterization of their molecular structure, dynamics and interactions are essential to understand important biological phenomena in health and disease, and will lead to novel therapeutics and medical devices. However, this has proven to be a challenge experimentally and theoretical techniques are needed to develop new hypotheses, and interpret experiments. This review aims to examine the current theoretical (rather than experimental) methods used by researchers to investigate glycosaminoglycan structure, dynamics and interactions, from the monosaccharide to the macromolecular scale. It will consider techniques such as quantum mechanics, molecular mechanics, molecular dynamics, coarse graining and docking.
糖胺聚糖是长而无分支的复杂多糖，是哺乳动物细胞外基质的重要组成部分。糖胺聚糖的分子结构、动力学和相互作用的特性对于理解健康和疾病中的重要生物学现象至关重要，并且将导致新的治疗方法和医疗设备的出现。然而，这在实验上被证明是具有挑战性的，需要理论技术来提出新的假设，并解释实验。本综述旨在研究当前研究人员用于研究糖胺聚糖结构、动力学和相互作用的理论（而非实验）方法，从单糖到高分子尺度。它将考虑量子力学、分子力学、分子动力学、粗粒化和对接等技术。
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