Toward in silico Catalyst Optimization.

IF 3 2区 环境科学与生态学 Q2 ECOLOGY Journal of Plant Ecology Pub Date : 2023-03-29 DOI:10.2533/chimia.2023.139
Matthew D Wodrich, Rubén Laplaza, Nicolai Cramer, Markus Reiher, Clemence Corminboeuf
{"title":"Toward in silico Catalyst Optimization.","authors":"Matthew D Wodrich, Rubén Laplaza, Nicolai Cramer, Markus Reiher, Clemence Corminboeuf","doi":"10.2533/chimia.2023.139","DOIUrl":null,"url":null,"abstract":"<p><p>In this minireview, we overview a computational pipeline developed within the framework of NCCR Catalysis that can be used to successfully reproduce the enantiomeric ratios of homogeneous catalytic reactions. At the core of this pipeline is the SCINE Molassembler module, a graph-based software that provides algorithms for molecular construction of all periodic table elements. With this pipeline, we are able to simultaneously functionalizenand generate ensembles of transition state conformers, which permits facile exploration of the influencenof various substituents on the overall enantiomeric ratio. This allows preconceived back-of-the-envelope designnmodels to be tested and subsequently refined by providing quick and reliable access to energetically low-lyingntransition states, which represents a key step in undertaking in silico catalyst optimization.</p>","PeriodicalId":50085,"journal":{"name":"Journal of Plant Ecology","volume":"1 1","pages":"139-143"},"PeriodicalIF":3.0000,"publicationDate":"2023-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Plant Ecology","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.2533/chimia.2023.139","RegionNum":2,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ECOLOGY","Score":null,"Total":0}
引用次数: 1

Abstract

In this minireview, we overview a computational pipeline developed within the framework of NCCR Catalysis that can be used to successfully reproduce the enantiomeric ratios of homogeneous catalytic reactions. At the core of this pipeline is the SCINE Molassembler module, a graph-based software that provides algorithms for molecular construction of all periodic table elements. With this pipeline, we are able to simultaneously functionalizenand generate ensembles of transition state conformers, which permits facile exploration of the influencenof various substituents on the overall enantiomeric ratio. This allows preconceived back-of-the-envelope designnmodels to be tested and subsequently refined by providing quick and reliable access to energetically low-lyingntransition states, which represents a key step in undertaking in silico catalyst optimization.

查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
硅催化剂优化研究。
在这篇小型综述中,我们概述了在NCCR催化框架内开发的计算管道,该管道可用于成功地再现均相催化反应的对映体比率。该管道的核心是SCINE Molassembler模块,这是一种基于图形的软件,可提供所有元素周期表元素的分子构建算法。有了这个管道,我们能够同时功能化和生成过渡态构象的集合,这允许方便地探索各种取代基对整体对映体比例的影响。这允许预先设想的信封后面的设计模型进行测试,随后通过提供快速和可靠的访问能量低的过渡状态,这代表了在硅催化剂优化的关键一步进行完善。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 去求助
来源期刊
Journal of Plant Ecology
Journal of Plant Ecology 生物-植物科学
CiteScore
4.60
自引率
18.50%
发文量
134
审稿时长
3 months
期刊介绍: Journal of Plant Ecology (JPE) serves as an important medium for ecologists to present research findings and discuss challenging issues in the broad field of plants and their interactions with biotic and abiotic environment. The JPE will cover all aspects of plant ecology, including plant ecophysiology, population ecology, community ecology, ecosystem ecology and landscape ecology as well as conservation ecology, evolutionary ecology, and theoretical ecology.
期刊最新文献
Leaf and root traits are partially coordinated but they show contrasting multi-trait-based community trait dispersion patterns in a subtropical forest The use of R in forestry research Leaf stoichiometry of common species along altitude gradients in the Qilian Mountains, China Trade-offs in growth and reproduction of rhizomatous clonal plant Phragmites communis in response to aeolian processes Asymmetric and uncertain interactions within mutualisms
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1