种植辣洋葱:扩展和概括洋葱和许多身体扩展的概念

IF 16.8 2区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Wiley Interdisciplinary Reviews: Computational Molecular Science Pub Date : 2022-11-22 DOI:10.1002/wcms.1644

Phillip Seeber, Sebastian Seidenath, Johannes Steinmetzer, Stefanie Gr?fe

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引用次数: 2

摘要

ONIOM方法及其许多扩展提供了处理催化和材料科学中具有挑战性的多尺度问题的能力。我们的开源程序Spicy是一个灵活的用于ONIOM和片段方法的工具包。Spicy包括多中心-ONIOM的推广，高阶多极嵌入方案和片段方法，作为我们自己的n层集成分子轨道和分子力学(ONIOM)的有用扩展，它允许将ONIOM和高精度计算应用于更广泛的系统。对金属蛋白血红蛋白的计算表明了该实现的通用性。本文分类如下:

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Growing Spicy ONIOMs: Extending and generalizing concepts of ONIOM and many body expansions

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Growing Spicy ONIOMs: Extending and generalizing concepts of ONIOM and many body expansions

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.

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来源期刊

Wiley Interdisciplinary Reviews: Computational Molecular Science CHEMISTRY, MULTIDISCIPLINARY-MATHEMATICAL & COMPUTATIONAL BIOLOGY

CiteScore

28.90

自引率

1.80%

发文量

审稿时长

6-12 weeks

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.