甲醇脱氢酶中配体结合的分子动力学计算见解

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2024-08-22 DOI:10.1093/chemle/upae153

One-Sun Lee, Sung Haeng Lee

{"title":"甲醇脱氢酶中配体结合的分子动力学计算见解","authors":"One-Sun Lee, Sung Haeng Lee","doi":"10.1093/chemle/upae153","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":1,"journal":{"name":"Accounts of Chemical Research","volume":null,"pages":null},"PeriodicalIF":16.4000,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computational insights into the molecular dynamics of the binding of ligands in the methanol dehydrogenase\",\"authors\":\"One-Sun Lee, Sung Haeng Lee\",\"doi\":\"10.1093/chemle/upae153\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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.\",\"PeriodicalId\":1,\"journal\":{\"name\":\"Accounts of Chemical Research\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":16.4000,\"publicationDate\":\"2024-08-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Accounts of Chemical Research\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1093/chemle/upae153\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Accounts of Chemical Research","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1093/chemle/upae153","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

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。

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

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.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.

期刊最新文献

Management of Cholesteatoma: Hearing Rehabilitation. Congenital Cholesteatoma. Evaluation of Cholesteatoma. Management of Cholesteatoma: Extension Beyond Middle Ear/Mastoid. Recidivism and Recurrence.