在某些情况下，没有必要采用更复杂的方法来完善大分子结构。

IF 2.9 2区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

IUCrJ Pub Date : 2024-07-01 DOI:10.1107/S2052252524005803

Zbigniew Dauter , Alexander Wlodawer , E. N. Baker (Editor)

引用次数: 0

摘要

手稿 "模拟单胞：使用生物分子 MD 模拟平台 Amber 的晶体学细化程序 "介绍了一种新的蛋白质结构细化方法，声称该方法比 Refmac5 和 Phenix 等传统技术有所改进。我们的重新评估表明，虽然新方法有所改进，但传统方法也能以较少的计算工作量获得类似的结果。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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In some cases more complicated approaches to refinement of macromolecular structures are not necessary

The manuscript ‘Modeling a unit cell: crystallographic refinement procedure using the biomolecular MD simulation platform Amber’ presents a novel protein structure refinement method claimed to offer improvements over traditional techniques like Refmac5 and Phenix. Our re-evaluation suggests that while the new method provides improvements, traditional methods achieve comparable results with less computational effort.

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来源期刊

IUCrJ CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

7.50

自引率

5.10%

发文量

审稿时长

10 weeks

期刊介绍： IUCrJ is a new fully open-access peer-reviewed journal from the International Union of Crystallography (IUCr). The journal will publish high-profile articles on all aspects of the sciences and technologies supported by the IUCr via its commissions, including emerging fields where structural results underpin the science reported in the article. Our aim is to make IUCrJ the natural home for high-quality structural science results. Chemists, biologists, physicists and material scientists will be actively encouraged to report their structural studies in IUCrJ.