片段分子轨道法中的二硫键碎片分析

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL Computational and Theoretical Chemistry Pub Date : 2024-09-27 DOI:10.1016/j.comptc.2024.114885

Dmitri G. Fedorov

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引用次数: 0

摘要

根据局部分子轨道分析了二硫键顺序。提出了几种片段边界方案，用于定义具有硫桥的蛋白质中的片段，并对片段分子轨道法的三体扩展的准确性进行了评估。在 MP2 水平上分析了配体布洛芬与前列腺素 H(2) 合成酶-1（PDB：1EQG）残基的相互作用。讨论了硫桥在蛋白质稳定性和配体结合中的作用。

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Fragmentation of disulfide bonds in the fragment molecular orbital method

The disulfide bond order is analyzed in terms of localized molecular orbitals. Several schemes of fragment boundaries are proposed for defining fragments in proteins with sulfur bridges, and their accuracy is evaluated for the three-body expansion of the fragment molecular orbital method. Interactions of the ligand ibuprofen with residues in prostaglandin H(2) synthase-1 (PDB: 1EQG) are analyzed at the MP2 level. The role of sulfur bridges in the protein stability and ligand binding is discussed.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.