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Implementation of Time-Averaged Restraints with UNRES Coarse-Grained Model of Polypeptide Chains.
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 PDFIndirect Decompression in Lumbar Degenerative Pathology: Analysis of Imaging Changes at 48 Hours with One-year Follow-up.
Arch 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.
Contrast-enhanced ultrasound of collecting duct carcinoma in the renal: a case report misdiagnosed as renal abscess on computed tomography scan.
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 PDFMicrostructural and functional connectivity changes of decision-related brain networks in end-stage kidney disease patients undergoing peritoneal dialysis.
Kidney 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.
Comparative performance of artificial neural networks and support vector Machines in detecting adulteration of apple juice concentrate using spectroscopy and time domain NMR.
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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