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http://dx.doi.org/10.1103/PhysRevLett.74.2335 | DOI Listing |
Cureus
December 2024
Gastroenterology, St Mark's Hospital and Academic Institute, London, GBR.
The therapeutic failure of infliximab therapy remains a challenge in patients with inflammatory bowel disease (IBD), and dose optimization is often required. Accelerated or intensified regimes showed value in treating patients in the acute setting with high CRP or low albumin levels, which are suggested by recent guidelines; however, evidence is weak. Therapeutic drug monitoring (TDM), with anti-tumor necrosis factor-alpha (TNF-α) trough levels and antibodies, showed value during maintenance therapy, but not in induction and can guide clinical decisions in patients that might be undertreated with the standard dosing regimen.
View Article and Find Full Text PDFReumatologia
December 2024
Aydın Adnan Menderes University, Söke Vocational School of Health Services, Aydın, Turkey.
Introduction: This study aimed to investigate the relationship between the pan-immune-inflammation value (PIV), systemic immune-inflammation index (SII), and systemic inflammation response index (SIRI) and disease activity in rheumatoid arthritis (RA), characterized by chronic inflammation and immune system involvement, and to provide new insights into the clinical implications of RA.
Material And Methods: A total of 148 participants, including 97 RA patients (both newly diagnosed and established cases) and 51 healthy controls, were included in the study. Disease severity was assessed using the Disease Activity Score 28 (DAS28), and the relationship between DAS28 and PIV, SII, and SIRI, obtained from complete blood count results, was investigated.
Phys Chem Chem Phys
January 2025
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
Although a substantial amount of research has been conducted to unravel the structural configurations of selenium under pressure, the exquisite sensitivity of selenium's p-orbital electrons to this external force, leading to a plethora of structural variations, leaves several intermediary phases still shrouded in mystery. We, herein, systematically identify the structural and electronic transformations of selenium under high pressure up to 300 GPa, employing crystal structure prediction in conjunction with first-principles calculations. Our results for the transition sequence (321 → 2/ → 3̄ → 3̄) of selenium are in good agreement with experimental ones.
View Article and Find Full Text PDFSmall
January 2025
Institute for Quantum Computing and Department of Electrical and Computer Engineering, University of Waterloo, Waterloo, ON, N2L3G1, Canada.
Electronic flat bands can lead to rich many-body quantum phases by quenching the electron's kinetic energy and enhancing many-body correlation. The reduced bandwidth can be realized by either destructive quantum interference in frustrated lattices, or by generating heavy band folding with avoided band crossing in Moiré superlattices. Here a general approach is proposed to introduce flat bands into widely studied transition metal dichalcogenide (TMD) materials by dilute intercalation.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Departments of Molecular Biology and Biochemistry, Chemical and Biomolecular Engineering, Materials Science and Engineering, and Biomedical Engineering, University of California, Irvine, Irvine, California 92697, United States.
Atomic polarizabilities are considered to be fundamental parameters in polarizable molecular mechanical force fields that play pivotal roles in determining model transferability across different electrostatic environments. In an earlier work, the atomic polarizabilities were obtained by fitting them to the B3LYP/aug-cc-pvtz molecular polarizability tensors of mainly small molecules. Taking advantage of the recent PCMRESPPOL method, we refine the atomic polarizabilities for condensed-phase simulations using a polarizable Gaussian Multipole (pGM) force field.
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