Complex carbohydrates are ubiquitous in nature, and together with proteins and nucleic acids they comprise the building blocks of life. But unlike proteins and nucleic acids, carbohydrates form nonlinear polymers, and they are not characterized by robust secondary or tertiary structures but rather by distributions of well-defined conformational states. Their molecular flexibility means that oligosaccharides are often refractory to crystallization, and nuclear magnetic resonance (NMR) spectroscopy augmented by molecular dynamics (MD) simulation is the leading method for their characterization in solution. The biological importance of carbohydrate–protein interactions, in organismal development as well as in disease, places urgency on the creation of innovative experimental and theoretical methods that can predict the specificity of such interactions and quantify their strengths. Additionally, the emerging realization that protein glycosylation impacts protein function and immunogenicity places the ability to define the mechanisms by which glycosylation impacts these features at the forefront of carbohydrate modeling. This review will discuss the relevant theoretical approaches to studying the three-dimensional structures of this fascinating class of molecules and interactions, with reference to the relevant experimental data and techniques that are key for validation of the theoretical predictions.

中文翻译：

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预测聚糖，糖蛋白及其复合物的结构

复杂的碳水化合物在自然界中无处不在，并且与蛋白质和核酸一起构成生命的基础。但是与蛋白质和核酸不同，碳水化合物形成非线性聚合物，它们的特征不是坚固的二级或三级结构，而是特征在于明确定义的构象态的分布。它们的分子柔性意味着寡糖通常难以结晶，并且通过分子动力学（MD）模拟增强的核磁共振（NMR）光谱是在溶液中表征的主要方法。碳水化合物与蛋白质相互作用的生物学重要性，无论是在生物发育还是在疾病中，迫切需要创建创新的实验和理论方法，以预测此类相互作用的特异性并量化其强度。另外，关于蛋白质糖基化影响蛋白质功能和免疫原性的新认识使人们能够定义糖基化影响这些特征的机制的机制位于碳水化合物建模的最前沿。这篇综述将讨论相关的理论方法，以研究这一引人入胜的分子类别及其相互作用的三维结构，并参考对验证理论预测至关重要的相关实验数据和技术。蛋白质糖基化影响蛋白质功能和免疫原性的新认识使人们能够定义糖基化影响这些特征的机制的机制位于碳水化合物建模的最前沿。这篇综述将讨论相关的理论方法，以研究这一引人入胜的分子类别及其相互作用的三维结构，并参考对验证理论预测至关重要的相关实验数据和技术。蛋白质糖基化影响蛋白质功能和免疫原性的新认识使人们能够定义糖基化影响这些特征的机制的机制位于碳水化合物建模的最前沿。这篇综述将讨论相关的理论方法，以研究这一引人入胜的分子类别及其相互作用的三维结构，并参考对验证理论预测至关重要的相关实验数据和技术。