甲醇脱氢酶中配体结合的分子动力学计算见解

IF 1.4 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Chemistry Letters Pub Date : 2024-08-22 DOI:10.1093/chemle/upae153

One-Sun Lee, Sung Haeng Lee

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引用次数: 0

摘要

甲醇脱氢酶是一种很有前途的工业生物催化剂，可将甲醇转化为甲醛。我们的分子模型显示，甲醇与甲醇脱氢酶的结合自由能为∼7 kcal/mol，而甲醛与甲醇脱氢酶的结合自由能为∼4 kcal/mol。这表明甲醇在活性位点停留的时间更长，而甲醛在反应后更容易排出。这些见解对于设计工业应用中更高效的甲醇脱氢酶变体至关重要。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Computational insights into the molecular dynamics of the binding of ligands in the methanol dehydrogenase

Methanol dehydrogenase is a promising biocatalyst for industrial use, converting methanol to formaldehyde. Our molecular modeling revealed methanol binds to methanol dehydrogenase with ∼7 kcal/mol free energy, while formaldehyde binds with ∼4 kcal/mol. This suggests that methanol remains longer in the active site, and formaldehyde exits more readily postreaction. These insights are crucial for designing more efficient methanol dehydrogenase variants for industrial applications.

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来源期刊

Chemistry Letters 化学-化学综合

CiteScore

3.00

自引率

6.20%

发文量

260

审稿时长

1.2 months

期刊介绍： Chemistry Letters covers the following topics: -Organic Chemistry- Physical Chemistry- Inorganic Chemistry- Analytical Chemistry- Materials Chemistry- Polymer Chemistry- Supramolecular Chemistry- Organometallic Chemistry- Coordination Chemistry- Biomolecular Chemistry- Natural Products and Medicinal Chemistry- Electrochemistry