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Quantum Chemical NMR Spectroscopic Structural Analysis in Solution: The Investigation of 3-Indoleacetic Acid Dimer Formation in Chloroform and DMSO Solution.
Magn Reson Chem
January 2025
Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Niterói, Rio de Janeiro, Brazil.
We present a DFT-PCM NMR study of 3-indoleacetic acid (3-IAA), used as a working example, including explicit solvent molecules, named PCM-nCHCl, PCM-nDMSO (n = 0, 2, 4, 8, 14, 20, and 25), to investigate the dimer formation in solution. Apart from well-known cyclic (I) and open (II) acetic acid (AA) dimers, two new structures were located on DFT-PCM potential energy surface (PES) for 3-IAA named quasicyclic A (III) and quasicyclic B (IV), the last one having N-H…O hydrogen bond (instead of O-H…O). In addition, four other structures having π-π type interactions named V, VI, VII, and VIII were also obtained completing the sample on the PES.
View Article and Find Full Text PDFDentoalveolar and Skeletal Effects of an Anterior Open Bite Treatment Protocol Using Zygomatic Anchorage.
Orthod Craniofac Res
January 2025
Department of Orthodontics, Dental School, Okan University, Istanbul, Turkey.
Objective: Primary aim was to analyse dentoalveolar and skeletal effects induced by an anterior open bite (AOB) treatment protocol for intrusion of maxillary buccal segment. Secondary aim was to investigate whether a subsequent change occurred in hyoid position.
Materials And Methods: Study group included 28 non-growing subjects treated in academic setting for correction of AOB.
Background: There is little evidence on the use or potential use of NHS repositories within the UK.
Methods: A mixed methods (quantitative/qualitative) study of two repositories: amber-the home of ambulance service research, and East Midlands Evidence Repository (EMER). A structured online questionnaire was distributed via the repository home page, and promoted via social media, email networks, and lists.
Microbial Communities in Agave Fermentations Vary by Local Biogeographic Regions.
Environ Microbiol Rep
February 2025
Departamento de Ingeniería Genética, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, Unidad Irapuato, Irapuato, Mexico.
The production of traditional agave spirits in Mexico, such as mezcal, involves a process that uses environmental microorganisms to ferment the cooked must from agave plants. By analysing these microorganisms, researchers can understand the dynamics of microbial communities at the interface of natural and human-associated environments. This study involved 16S and ITS amplicon sequencing of 99 fermentation tanks from 42 distilleries across Mexico.
View Article and Find Full Text PDFPropensity score matched comparison of lymph node upstaging in early-stage lung cancer: open versus minimally invasive surgery with standardized lymphadenectomy.
J Cardiothorac Surg
January 2025
Division of Thoracic Surgery, LMU University Hospital, LMU Munich and Asklepios Lung Clinic, Gauting, Germany.
Background: Lymph node upstaging represents a quality criterion for standardized lymphadenectomy in lung cancer surgery. The aim of the study was to compare whether the quality of standardized lymphadenectomy in lung cancer surgery is comparable in minimally invasive (video-assisted thoracoscopic surgery) and the open approach (thoracotomy). Furthermore, factors associated with lymph node upstaging were assessed, as was its impact on overall survival and progression-free survival.
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