Phillip Seeber, Sebastian Seidenath, Johannes Steinmetzer, Stefanie Gr?fe
{"title":"Growing Spicy ONIOMs: Extending and generalizing concepts of ONIOM and many body expansions","authors":"Phillip Seeber, Sebastian Seidenath, Johannes Steinmetzer, Stefanie Gr?fe","doi":"10.1002/wcms.1644","DOIUrl":null,"url":null,"abstract":"<p>The ONIOM method and many extensions to it provide capabilities to treat challenging multiscale problems in catalysis and material science. Our open-source program <i>Spicy</i> is a flexible toolkit for ONIOM and fragment methods. <i>Spicy</i> includes a generalization of multicenter-ONIOM, a higher-order multipole embedding scheme, and fragment methods as useful extensions of our own <i>n</i>-layered integrated molecular orbital and molecular mechanics (ONIOM), which allow applying ONIOM and high accuracy calculations to a wider range of systems. A calculation on the metallo-protein hemoglobin demonstrates the versatility of the implementation.</p><p>This article is categorized under:\n </p>","PeriodicalId":236,"journal":{"name":"Wiley Interdisciplinary Reviews: Computational Molecular Science","volume":"13 3","pages":""},"PeriodicalIF":16.8000,"publicationDate":"2022-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/wcms.1644","citationCount":"2","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Wiley Interdisciplinary Reviews: Computational Molecular Science","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/wcms.1644","RegionNum":2,"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: 2
Abstract
The ONIOM method and many extensions to it provide capabilities to treat challenging multiscale problems in catalysis and material science. Our open-source program Spicy is a flexible toolkit for ONIOM and fragment methods. Spicy includes a generalization of multicenter-ONIOM, a higher-order multipole embedding scheme, and fragment methods as useful extensions of our own n-layered integrated molecular orbital and molecular mechanics (ONIOM), which allow applying ONIOM and high accuracy calculations to a wider range of systems. A calculation on the metallo-protein hemoglobin demonstrates the versatility of the implementation.
期刊介绍：
Computational molecular sciences harness the power of rigorous chemical and physical theories, employing computer-based modeling, specialized hardware, software development, algorithm design, and database management to explore and illuminate every facet of molecular sciences. These interdisciplinary approaches form a bridge between chemistry, biology, and materials sciences, establishing connections with adjacent application-driven fields in both chemistry and biology. WIREs Computational Molecular Science stands as a platform to comprehensively review and spotlight research from these dynamic and interconnected fields.
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