Koag Ellen, Hulse Simon G, Helms Gregory L, Call Kevin M, Summers Michael F, Marchant Jan, Johnson Bruce A
Structural Biology Initiative, Advanced Science Research Center at the CUNY Graduate Center, 85 St. Nicholas Terrace, New York, NY, 10031, USA.
Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, 1000 Hilltop Circle, Baltimore, MD, 21250, USA.
bioRxiv. 2025 Aug 29:2025.08.26.672401. doi: 10.1101/2025.08.26.672401.
NMR spectroscopy is applied across a wide range of scientific disciplines to derive chemical, structural, and dynamical information for a broad and diverse range of molecular systems. The utility of the technique depends on robust computational protocols for processing, visualizing, and analyzing a wide range of experimental data types and transforming the data into useful chemical and structural information. Here we introduce NMRFx, a novel software application that integrates and augments features of our existing NMRViewJ and NMRFx Processor applications. NMRFx enables data processing, peak picking and assignment, chemical shift and molecular structure calculation, and beyond, through a high-speed, feature-rich graphical user interface. This paper describes advances over existing software and presents a series of case studies that demonstrate its utility in diverse contexts. These case studies include the assignments of the protein ubiquitin, a 36 nucleotide RNA construct, and the natural product taccalonolide E; and a metabolomics study of triacylglyceride production in algal cells.
核磁共振光谱法应用于广泛的科学学科，以获取各种分子系统的化学、结构和动力学信息。该技术的实用性取决于强大的计算协议，用于处理、可视化和分析各种实验数据类型，并将数据转化为有用的化学和结构信息。在此，我们介绍NMRFx，这是一款新颖的软件应用程序，它整合并增强了我们现有NMRViewJ和NMRFx Processor应用程序的功能。NMRFx通过高速、功能丰富的图形用户界面，实现数据处理、峰挑选与归属、化学位移和分子结构计算等功能，甚至更多。本文描述了相对于现有软件的进展，并展示了一系列案例研究，以证明其在不同情境下的实用性。这些案例研究包括蛋白质泛素、一个36核苷酸RNA构建体和天然产物塔卡洛内酯E的归属；以及藻类细胞中三酰甘油生成的代谢组学研究。
