Nuclear magnetic resonance (NMR) spectroscopy is a method of choice to study the dynamics and determine the atomic structure of macromolecules in solution. The standalone program ARIA (Ambiguous Restraints for Iterative Assignment) for automated assignment of nuclear Overhauser enhancement (NOE) data and structure calculation is well established in the NMR community. To ultimately provide a perfectly transparent and easy to use service, we designed an online user interface to ARIA with additional functionalities. Data conversion, structure calculation setup and execution, followed by interactive visualization of the generated 3D structures are all integrated in ARIAweb and freely accessible at https://ariaweb.pasteur.fr.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7319541 | PMC |
| http://dx.doi.org/10.1093/nar/gkaa362 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Asperhydrindane A, a new hydrindane derivate isolated from a mangrove-derived fungi GXIMD 03158.
Nat Prod Res
January 2025
Guangxi Key Laboratory of Marine Drugs, Guangxi University of Chinese Medicine, Nanning, P. R. China.
A new hydrindane derivative, asperhydrindane A (), along with two known sterol analogues [isocyathisterol () and ganodermasides D ()] were isolated from the mangrove-derived fungus GXIMD 03158 attaching to the mangrove L. The structure of was elucidated based on extensive spectral analysis, HRESIMS, and calculated ECD methods. All compounds were evaluated for antibacterial activity.
View Article and Find Full Text PDFThe Robustness of White Matter Brain Networks Decreases with Aging.
J Integr Neurosci
January 2025
Department of Brain Disease Center, The First Affiliated Hospital of Anhui University of Chinese Medicine, 230031 Hefei, Anhui, China.
Background: White matter (WM) is a principal component of the human brain, forming the structural basis for neural transmission between cortico-cortical and subcortical structures. The impairment of WM integrity is closely associated with the aging process, manifesting as the reorganization of brain networks based on graph theoretical analysis of complex networks and increased volume of white matter hyperintensities (WMHs) in imaging studies.
Methods: This study investigated changes in the robustness of WM brain networks during aging and assessed their correlation with WMHs.
Colorimetric Detection of Naphthalene Enabled by Intra- to Intermolecular Charge Transfer Interplay Induced by π-hole···π Interactions of a TPA-Attached Pyrazinacene.
Chemistry
January 2025
Shibaura Institute of Technology: Shibaura Kogyo Daigaku, Applied Chemistry, Fukasaku 307, Minuma-ku, 337-8570, Saitama, JAPAN.
A new Donor-Acceptor type pyrazinacene derivative (1) featuring strong ICT was synthesized by linking electron-donating triphenylamine (TPA) and electron-accepting CN groups via a pyrazinacene core. The compound exhibits a dramatic color change from greenish blue to red-violet upon selective recognition of naphthalene (3) to form a 1:1 co-crystal (1•3). This color change is induced by intermolecular CT between pyrazinacene and naphthalene's aromatic moieties, driven by π-hole···π interactions.
View Article and Find Full Text PDFEfficacy of Orthognathic Surgery in OSAS Patients: A Systematic Review and Meta-Analysis.
J Oral Rehabil
January 2025
Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences (SIMATS), Saveetha University, Chennai, India.
Background: Obstructive sleep apnea syndrome (OSAS) is a prevalent condition characterised by repeated episodes of partial or complete obstruction of the upper airway during sleep, leading to disrupted sleep and associated morbidities. Orthognathic surgery (OGS) has been proposed as a treatment option for OSAS, aimed at anatomically repositioning the maxillofacial structures to alleviate airway obstruction. This systematic review and meta-analysis aimed to evaluate the efficacy of OGS in reducing apnea-hypopnea index (AHI) and Epworth Sleepiness Scale (ESS) scores among OSAS patients.
View Article and Find Full Text PDFStability of Ternary Drug-Drug-Drug Coamorphous Systems Obtained Through Mechanochemistry.
Pharmaceutics
January 2025
Department of Chemical and Pharmaceutical Sciences, University of Trieste, Piazzale Europa 1, 34127 Trieste, Italy.
This study investigates the preparation of coamorphous systems composed entirely of active pharmaceutical ingredients (APIs), namely praziquantel, niclosamide, and mebendazole. The objective was to formulate and characterize binary and ternary coamorphous systems to evaluate their structural, thermal, and stability properties. Ten different mixtures (binary and ternary) were designed through a mixture design approach and prepared using a sustainable, one-step neat grinding process in a lab-scale vibrational mill.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!