Key Laboratory of Biorheological Science and Technology, Ministry of Education, Bioengineering College, Chongqing University, Chongqing400030, China.
J Agric Food Chem. 2023 Feb 15;71(6):2684-2703. doi: 10.1021/acs.jafc.2c06789. Epub 2023 Jan 31.
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 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.
分子模拟方法，如分子对接、分子动力学（MD）模拟和量子化学（QC）计算，已成为表征和/或虚拟筛选工具的热门选择，因为它们可以直观地显示实验无法捕捉的相互作用细节，并从包含数百万个分子的大型数据库中快速筛选出具有生物活性的化合物。目前，跨学科研究已经将分子模拟技术从计算机辅助药物设计（CADD）扩展到食品科学领域。越来越多的食品科学家正在使用这项技术来支持他们的假设/结果。为了更好地理解分子模拟方法的应用，有必要系统地总结分子模拟方法在食品科学研究领域中的最新应用和使用趋势。然而，这类综述文章却很少见。为了弥补这一空白，我们全面总结了分子模拟方法在食品科学中的原理、组合使用和应用。我们还分析了其局限性和未来趋势，并提供了最新技术的有价值策略，以帮助食品科学家使用分子模拟方法。
