Application of Molecular Simulation Methods in Food Science: Status and Prospects,Journal of Agricultural and Food Chemistry

当前位置： X-MOL 学术 › J. Agric. Food Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Application of Molecular Simulation Methods in Food Science: Status and Prospects
Journal of Agricultural and Food Chemistry ( IF 5.7 ) Pub Date : 2023-01-31 , DOI: 10.1021/acs.jafc.2c06789
Yuandong Yu ₁ , Shiqi Xu ₁ , Ran He ₁ , Guizhao Liang ₁

Affiliation

Molecular simulation methods, such as molecular docking, molecular dynamic (MD) simulation, and quantum chemical (QC) calculation, have become popular as characterization and/or virtual screening tools because they can visually display interaction details that in vitro experiments can not capture and quickly screen bioactive compounds from large databases with millions of molecules. Currently, interdisciplinary research has expanded molecular simulation technology from computer aided drug design (CADD) to food science. More food scientists are supporting their hypotheses/results with this technology. To understand better the use of molecular simulation methods, it is necessary to systematically summarize the latest applications and usage trends of molecular simulation methods in the research field of food science. However, this type of review article is rare. To bridge this gap, we have comprehensively summarized the principle, combination usage, and application of molecular simulation methods in food science. We also analyzed the limitations and future trends and offered valuable strategies with the latest technologies to help food scientists use molecular simulation methods.

中文翻译：

分子模拟方法在食品科学中的应用：现状与展望

分子对接、分子动力学 (MD) 模拟和量子化学 (QC) 计算等分子模拟方法已成为流行的表征和/或虚拟筛选工具，因为它们可以直观地显示体外相互作用的细节实验无法从具有数百万分子的大型数据库中捕获和快速筛选生物活性化合物。目前，跨学科研究已将分子模拟技术从计算机辅助药物设计 (CADD) 扩展到食品科学。越来越多的食品科学家正在用这项技术支持他们的假设/结果。为了更好地理解分子模拟方法的使用，有必要系统地总结分子模拟方法在食品科学研究领域的最新应用和使用趋势。但是，这种类型的评论文章很少见。为了弥合这一差距，我们全面总结了分子模拟方法在食品科学中的原理、组合用法和应用。

更新日期：2023-01-31

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南