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Review Article

半乳凝素分子识别的计算视角

卷 29, 期 7, 2022

发表于: 04 August, 2021

页: [1219 - 1231] 页: 13

弟呕挨: 10.2174/0929867328666210804093058

价格: $65

摘要

本文概述了最近专门用于分析半乳凝素和小分子配体之间结合的计算研究。 我们首先总结了用于计算结合位姿和结合能的最流行的模拟技术，然后讨论了文献中报道的三类主要半乳凝素（二聚体、串联和嵌合体）的相关示例。 我们表明，半乳凝素-配体相互作用的模拟是一个成熟的领域，已被证明对于完成和解开实验观察非常宝贵。 未来进一步提高现有计算方法的准确性和成本效益的观点将涉及开发新方案来解释溶剂化和熵效应，这代表了当前对计算结果准确性的主要限制。

关键词: 半乳糖凝集素，分子识别，计算糖生物学，分子动力学，对接，结合能

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