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The interpretation of ion mobility coupled to mass spectrometry (IM-MS) data to predict unknown structures is challenging and depends on accurate theoretical estimates of the molecular ion collision cross section (CCS) against a buffer gas in a low or atmospheric pressure drift chamber. The sensitivity and reliability of computational prediction of CCS values depend on accurately modeling the molecular state over accessible conformations. In this work, we developed an efficient CCS computational workflow using a machine learning model in conjunction with standard DFT methods and CCS calculations. Furthermore, we have performed Traveling Wave IM-MS (TWIMS) experiments to validate the extant experimental values and assess uncertainties in experimentally measured CCS values. The developed workflow yielded accurate structural predictions and provides unique insights into the likely preferred conformation analyzed using IM-MS experiments. The complete workflow makes the computation of CCS values tractable for a large number of conformationally flexible metabolites with complex molecular structures.
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9277703 | PMC |
http://dx.doi.org/10.1021/jasms.1c00315 | DOI Listing |
Cell Commun Signal
December 2024
College of Basic Medical Science, Jinzhou Medical University, Jinzhou, Liaoning, China.
Vacuolar-type H+-ATPase (V-ATPase) is a crucial proton pump that plays an essential role in maintaining intracellular pH homeostasis and a variety of physiological processes. This review provides an in-depth exploration of the structural components, functional mechanisms, and regulatory modes of V-ATPase in cancer cells. Comprising two main domains, V and V, V-ATPase drives the proton pump through ATP hydrolysis, sustaining the pH balance within the cell and organelles.
View Article and Find Full Text PDFCancer Control
December 2024
Surveillance & Health Equity Science, American Cancer Society, Atlanta, USA.
Background: Cervical cancer (CCa) is the second most common type of cancer and a leading cause of death among adult women in Ethiopia. However, at the moment, there is a lack of evidence that can be generalizable as a whole to the country regarding the uptake of cervical cancer screening.
Objective: The aim of this review was to assess the pooled estimated uptake of CCa and to identify the major barriers to cervical cancer screening (CCS) uptake among adult women in Ethiopia.
Front Med (Lausanne)
December 2024
Department of Traditional Chinese Medicine, Sichuan Cancer Hospital & Institute, Sichuan Cancer Center, Affiliated Cancer Hospital of University of Electronic Science and Technology of China (UESTC), Chengdu, China.
Background: Numerous clinical studies have shown that patients suffering from functional constipation can benefit by combining medication with acupuncture. There have been no published reviews or meta-analyses regarding the use of acupuncture in treating functional constipation in older adults. Therefore, we carried out a meta-analysis to assess the impact of acupuncture on elderly patients dealing with functional constipation.
View Article and Find Full Text PDFCancer Med
December 2024
Laboratorio di Biostatistica e Bioinformatica, I.R.C.C.S. Istituto Tumori "Giovanni Paolo II", Bari, Italy.
Background: Morphological and vascular characteristics of breast cancer can change during neoadjuvant chemotherapy (NAC). Dynamic contrast-enhanced magnetic resonance imaging (DCE-MRI)-acquired pre- and mid-treatment quantitatively capture information about tumor heterogeneity as potential earlier indicators of pathological complete response (pCR) to NAC in breast cancer.
Aims: This study aimed to develop an ensemble deep learning-based model, exploiting a Vision Transformer (ViT) architecture, which merges features automatically extracted from five segmented slices of both pre- and mid-treatment exams containing the maximum tumor area, to predict and monitor pCR to NAC.
RSC Adv
December 2024
Department of Chemistry, COBS&H, CCS Haryana Agricultural University Hisar-125004 Haryana India.
The combination of 4,4,4-trifluoro-1-phenyl-1,3-butanedione (TFPB) and pyrazine (pyz) with Tb ions forms two distinct types of complexes, represented by the formulas [Tb(TFPB)(L)], where L is either HO or pyz, and [(Tb(TFPB))pyz]. A detailed examination of the impact of the surrounding environment on the photophysical properties of these synthesized complexes was conducted. Photoluminescence (PL) analysis indicated that the magnetic dipole transition (D → F) is dominant in Tb(iii)-based systems.
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