使用扩展的GFN-FF模型对镧系和锕系配合物、生物分子及分子晶体进行快速且稳健的建模

Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model.

作者信息

Rose Thomas, Bursch Markus, Mewes Jan-Michael, Grimme Stefan

机构信息

Mulliken Center for Theoretical Chemistry, Clausius-Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, Bonn 53115, Germany.

FACCTs GmbH, Rolandstraße 67, Köln 50677, Germany.

出版信息

Inorg Chem. 2024 Oct 14;63(41):19364-19374. doi: 10.1021/acs.inorgchem.4c03215. Epub 2024 Sep 27.

Abstract

Lanthanides (Ln) and actinides (An) have recently become important tools in biomedical and materials science. However, the development of computational methods able to describe such elements in various environments has not kept up with the pace of the field. Addressing this challenge, this work introduces and showcases an extension of the GFN-FF to An alongside a reparameterization for Ln. This development fills a gap for fast computational methods that are out-of-the-box applicable to large f-element-containing systems with thousands of atoms. We discuss the reparameterization of the charge model and the covalent topology setup and showcase the model through various applications: Molecular dynamics simulations, optimization of Ln-containing biomolecules, and optimizations of several periodic structures. With the presented improvements, GFN-FF is a powerful method that routinely delivers robust and accurate geometries for large Ln/An systems with thousands of atoms.

摘要

镧系元素(Ln)和锕系元素(An)最近已成为生物医学和材料科学中的重要工具。然而,能够描述这些元素在各种环境中的计算方法的发展并未跟上该领域的步伐。为应对这一挑战,本工作引入并展示了GFN-FF对锕系元素的扩展以及对镧系元素的重新参数化。这一发展填补了快速计算方法的空白,这些方法开箱即用,适用于包含数千个原子的大型含f元素系统。我们讨论了电荷模型和共价拓扑结构设置的重新参数化,并通过各种应用展示了该模型:分子动力学模拟、含镧系元素生物分子的优化以及几种周期性结构的优化。通过所提出的改进,GFN-FF是一种强大的方法,能够常规地为具有数千个原子的大型镧系/锕系系统提供稳健且准确的几何结构。

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