巯基添加到迈克尔受体的机理:来自计算的见解

IF 16.8 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Wiley Interdisciplinary Reviews: Computational Molecular Science Pub Date : 2022-09-21 DOI:10.1002/wcms.1636

Ras Baizureen Roseli, Angus B. Keto, Elizabeth H. Krenske

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引用次数: 3

摘要

计算研究为硫醇Michael加成提供了有价值的机理见解，这是生物和材料化学中重要的C - S键形成反应。该领域已经对取代基、催化剂和局部环境影响加成途径的方式提供了丰富的理解。现在认识到几种机制情景，它们在成键过程的能量和时间方面有所不同。虽然技术上的挑战仍然存在，但这一领域已经取得了很大的进展，现在可以全面模拟Michael受体在蛋白质巯基上的添加。本文分类如下:

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations

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Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations

Computational studies have delivered valuable mechanistic insights into thiol Michael additions, which are important CS bond-forming reactions used in biological and materials chemistry. The field has delivered a wealth of understanding about the ways in which substituents, catalysts, and the local environment influence the addition pathway. Several mechanistic scenarios are now recognized, differing with respect to the energies and timing of the bond-forming processes. While technical challenges still exist, the field has advanced to such an extent that full-scale simulations of the additions of Michael acceptors to protein thiol groups are now possible.

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来源期刊

Wiley Interdisciplinary Reviews: Computational Molecular Science CHEMISTRY, MULTIDISCIPLINARY-MATHEMATICAL & COMPUTATIONAL BIOLOGY

CiteScore

28.90

自引率

1.80%

发文量

审稿时长

6-12 weeks

期刊介绍： Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.