School of Food Science and Engineering, State Key Laboratory of Biobased Material and Green Papermaking, School of Materials Science and Engineering, Qilu University of Technology, Shandong Academy of Sciences, Jinan, China.
Crit Rev Food Sci Nutr. 2024;64(24):8540-8552. doi: 10.1080/10408398.2023.2200833. Epub 2023 Apr 19.
With the increasing pollution of the planet, the search for natural multifunctional alternatives to petroleum-based plastics has assumed to be a great important proposition. Polysaccharides, an inexhaustible natural resource with good biocompatibility as well as mechanical properties, are considered as an ideal alternative to petroleum-based materials. However, blind experimentation and development will inevitably lead to waste of raw materials and contamination of reagents. Therefore, researchers desire a technology which can assist in predicting and screening experimental materials at the higher level. Molecular docking simulations, an emerging computer technology that can effectively predict the structure of interactions between molecules and analyze the optimal conformation, are a common aid for materials and drug design. In this review, we describe the origins and development of molecular docking techniques, mainly performed an overview of various molecular docking software on their applications in the field of different polysaccharide materials.
随着地球污染的加剧，寻找天然多功能的替代品来替代基于石油的塑料已成为一项重要的任务。多糖作为一种取之不尽的天然资源，具有良好的生物相容性和机械性能，被认为是石油基材料的理想替代品。然而，盲目试验和开发不可避免地会导致原材料的浪费和试剂的污染。因此，研究人员希望有一种技术可以帮助在更高的水平上预测和筛选实验材料。分子对接模拟是一种新兴的计算机技术，可以有效地预测分子之间相互作用的结构，并分析最佳构象，是材料和药物设计的常用辅助手段。在这篇综述中，我们描述了分子对接技术的起源和发展，主要概述了各种分子对接软件在不同多糖材料领域的应用。
