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Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2024-09-27 , DOI: 10.1021/acs.inorgchem.4c03215
Thomas Rose, Markus Bursch, Jan-Michael Mewes, Stefan Grimme

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.

中文翻译:


使用扩展的 GFN-FF 模型对镧系元素和锕系元素复合物、生物分子和分子晶体进行快速、稳健的建模



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的重要工具。然而,能够在各种环境中描述此类元素的计算方法的发展并没有跟上该领域的步伐。为了应对这一挑战,这项工作引入并展示了 GFN-FF 到 An 的扩展以及 Ln 的重新参数化。这一发展填补了开箱即用的快速计算方法的空白,这些方法适用于具有数千个原子的包含 f 元素的大型系统。我们讨论了电荷模型的重新参数化和共价拓扑设置,并通过各种应用展示了模型:分子动力学模拟、含 Ln 生物分子的优化以及几种周期性结构的优化。通过提出的改进,GFN-FF 是一种强大的方法,通常可以为具有数千个原子的大型 Ln/An 系统提供稳健而准确的几何形状。
更新日期:2024-09-27
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