Integration of Molecular Docking Analysis and Molecular Dynamics Simulations for Studying Food Proteins and Bioactive Peptides

作者：Abraham Vidal‐Limon, José E. Aguilar-Toalá, Andrea M. Liceaga · 发表于：Journal of Agricultural and Food Chemistry · 年份：2022 · DOI：10.1021/acs.jafc.1c06110 · 被引用次数：514 · 研究领域：Computational Drug Discovery Methods、Protein Hydrolysis and Bioactive Peptides、Protein Structure and Dynamics

models, such as molecular docking, and its application for studying food proteins and bioactive peptides, followed by an in-depth introduction to the theory of MDS and description of why these molecular simulation techniques are important in the theoretical prediction of structural and functional dynamics of food proteins and bioactive peptides. Applications, limitations, and future prospects of MDS will also be discussed.