硅催化剂优化研究。

IF 3 2区 环境科学与生态学 Q2 ECOLOGY
Matthew D Wodrich, Rubén Laplaza, Nicolai Cramer, Markus Reiher, Clemence Corminboeuf
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引用次数: 1

摘要

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。
Toward in silico Catalyst Optimization.

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.

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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.
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