Hurley Margaret M, Small Meagan C
Human Research and Engineering Directorate, DEVCOM Army Research Lab, Aberdeen Proving Ground, MD, USA.
Methods Mol Biol. 2022;2371:317-334. doi: 10.1007/978-1-0716-1689-5_17.
Peptide macrocycles possess characteristics that make them ideal as drug candidates, molecular recognition elements, and a variety of other applications involving their unique interactions with proteins. Computational analysis of these peptide macrocycle-protein interactions is useful for elucidating details that help underscore the true differences between peptide macrocycle binding candidates and facilitate the design of improved binders. The following protocol is useful for computational screening and analysis of a series of peptide macrocycle candidates binding to a protein target with a known structure but unknown binding site. It uses readily available open source software and is suitable for High Performance Computing.
肽大环化合物具有使其成为理想药物候选物、分子识别元件以及涉及它们与蛋白质独特相互作用的各种其他应用的特性。对这些肽大环化合物与蛋白质相互作用进行计算分析，有助于阐明相关细节，这些细节有助于突出肽大环化合物结合候选物之间的真正差异，并促进改进型结合剂的设计。以下方案对于对一系列与具有已知结构但未知结合位点的蛋白质靶点结合的肽大环化合物候选物进行计算筛选和分析很有用。它使用易于获得的开源软件，适用于高性能计算。
