Nuclear magnetic resonance (NMR) and native mass spectrometry (MS) are mature physicochemical techniques with long histories and important applications. NMR spectroscopy provides detailed information about the structure, dynamics, interactions, and chemical environment of biomolecules. MS is an effective approach for determining the mass of biomolecules with high accuracy, sensitivity, and speed. The two techniques offer unique advantages and provide solid tools for structural biology. In the present review, we discuss their individual merits in the context of their applications to structural studies in biology with specific focus on protein interactions and evaluate their limitations. We provide specific examples in which these techniques can complement each other, providing new information on the same scientific case. We discuss how the field may develop and what challenges are expected in the future. Overall, the combination of NMR and MS plays an increasingly important role in integrative structural biology, assisting scientists in deciphering the three-dimensional structure of composite macromolecular assemblies.
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http://dx.doi.org/10.1007/978-3-031-52193-5_8 | DOI Listing |
J Chem Theory Comput
January 2025
Faculty of Chemistry, University of Gdańsk, Fahrenheit Union of Universities, ul. Wita Stwosza 63, 80-308 Gdańsk, Poland.
Time-averaged restraints from nuclear magnetic resonance (NMR) measurements have been implemented in the UNRES coarse-grained model of polypeptide chains in order to develop a tool for data-assisted modeling of the conformational ensembles of multistate proteins, intrinsically disordered proteins (IDPs) and proteins with intrinsically disordered regions (IDRs), many of which are essential in cell biology. A numerically stable variant of molecular dynamics with time-averaged restraints has been introduced, in which the total energy is conserved in sections of a trajectory in microcanonical runs, the bath temperature is maintained in canonical runs, and the time-average-restraint-force components are scaled up with the length of the memory window so that the restraints affect the simulated structures. The new approach restores the conformational ensembles used to generate ensemble-averaged distances, as demonstrated with synthetic restraints.
View Article and Find Full Text PDFArch Bone Jt Surg
January 2024
Scientific Advisory Board, Hospital Británico de Buenos Aires, Buenos Aires, Argentina.
Objectives: Investigate the immediate resonance magnetic image changes undergone by the lumbar canal after indirect decompression and compare them at one-year post-intervention. We also investigate the clinical outcome of indirect decompression at one-year follow-up.
Methods: Imaging changes in patients who underwent indirect lumbar decompression and percutaneous posterior fixation were analyzed with one-year follow-up.
Front Oncol
January 2025
School of Medical and Life Sciences, Chengdu University of Traditional Chinese Medicine, Chengdu, China.
Collecting duct carcinoma (CDC), also known as Bellini duct carcinoma, is a rare malignancy with significant challenges in early diagnosis. This paper presents a case report of CDC that was misdiagnosed as renal abscess on computed tomography (CT). A 49-year-old male patient was admitted to the hospital with bilateral lumbar pain, exacerbated on the left side, accompanied by hematuria.
View Article and Find Full Text PDFKidney Res Clin Pract
January 2025
Department of Radiology, The First Affiliated Hospital of Shantou University Medical College, Shantou, China.
Background: We aimed to explore changes in decision-related brain microstructure, brain functional activities, and functional connectivity, and their correlations with cognitive function in end-stage kidney disease (ESKD) patients undergoing peritoneal dialysis (PD). Furthermore, the impact of dialysis on these changes was examined.
Methods: Thirty ESKD patients undergoing PD, 20 chronic kidney disease (CKD) stage 5 patients without dialysis (predialysis CKD stage 5), and 30 healthy controls (HC) were recruited for the study.
Food Res Int
February 2025
Izmir Institute of Technology, Department of Food Engineering, Urla-Izmir, Turkiye. Electronic address:
The detection of adulteration in apple juice concentrate is critical for ensuring product authenticity and consumer safety. This study evaluates the effectiveness of artificial neural networks (ANN) and support vector machines (SVM) in analyzing spectroscopic data to detect adulteration in apple juice concentrate. Four techniques-UV-visible, fluorescence, near-infrared (NIR) spectroscopy, and time domain H nuclear magnetic resonance relaxometry (H NMR)-were used to generate data from both authentic and adulterated apple juice samples.
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