硫氰酸盐与肽的相互作用--计算研究。

IF 3.4 3区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Orlando Crescenzi, Giuseppe Graziano
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引用次数: 0

摘要

根据 Hofmeister 系列,硫氰酸盐是最强的 "盐化 "阴离子。事实上,它对原生状态的球状蛋白质具有很强的变性活性。霍夫迈斯特系列的分子水平合理化仍然缺失,因此硫氰酸盐的变性活性也有待有力的解释。过去几年中,不同类型的实验研究表明,硫氰酸盐能够直接与多肽链的极性和非极性基团相互作用。基于密度泛函理论方法的计算程序对这一发现进行了仔细研究。结果表明,硫氰酸盐能够通过氮原子和硫原子形成氢键,并与几乎所有多肽链基团(无论其极性如何)产生强烈的范德华相互作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

The interaction of thiocyanate with peptides—A computational study

The interaction of thiocyanate with peptides—A computational study

According to the Hofmeister series, thiocyanate is the strongest “salting in” anion. In fact, it has a strong denaturant activity against the native state of globular proteins. A molecular level rationalization of the Hofmeister series is still missing, and therefore the denaturant activity of thiocyanate also awaits a robust explanation. In the last years, different types of experimental studies have shown that thiocyanate is capable to directly interact with both polar and nonpolar groups of polypeptide chains. This finding has been scrutinized via a careful computational procedure based on density functional theory approaches. The results indicate that thiocyanate is able to make H-bonds via both the nitrogen and sulfur atom, and to make strong van der Waals interactions with almost all the groups of polypeptide chains, regardless of their polarity.

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来源期刊
CiteScore
6.60
自引率
3.30%
发文量
247
审稿时长
1.7 months
期刊介绍: This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.
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