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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 PDFDefect Migration and Phase Transformations in Two-Dimensional Iron Chloride inside Bilayer Graphene.
ACS Nano
January 2025
The Institute of Scientific and Industrial Research (ISIR-SANKEN), Osaka University, Osaka 567-0047, Japan.
The intercalation of metal chlorides, and particularly iron chlorides, into graphitic carbon structures has recently received lots of attention, as it can not only protect this two-dimensional (2D) magnetic system from the effects of the environment but also substantially alter the magnetic, electronic, and optical properties of both the intercalant and host material. At the same time, intercalation can result in the formation of structural defects or defects can appear under external stimuli, which can affect materials performance. These aspects have received so far little attention in dedicated experiments.
View Article and Find Full Text PDFBackground: During last ten years, we have developed a digital library with educational materials in Physical medicine and rehabilitation.
Objectives: The objective of current article is the preparation of an electronic library with educational materials in the area of physical medicine, physical therapy and rehabilitation, and the comparative evaluation of the impact of this repository on the quality of education of students and trainees in the field.
Methodology: The electronic library includes e-books on different topics, elements of the specialty "Physical and rehabilitation medicine (PRM)" or Physiatry - with theoretical data, practical issues and case reports with videos of real patients.
First-principles predictions of two-dimensional Ce-based ferromagnetic semiconductors: CeF and CeFCl monolayers.
RSC Adv
January 2025
School of Electronic Information, Huzhou College Huzhou 313000 China
Two-dimensional (2D) ferromagnetic (FM) semiconductors hold great promise for the next generation spintronics devices. By performing density functional theory first-principles calculations, both CeF and CeFCl monolayers are studied, our calculation results show that CeF is a FM semiconductor with sizable magneto-crystalline anisotropy energy (MAE) and high Curie temperature (290 K), but a smaller band gap and thermal instability indicate that it is not applicable at higher temperature. Its isoelectronic analogue, the CeFCl monolayer, is a bipolar FM semiconductor, its dynamics, elastic, and thermal stability are confirmed, our results demonstrate promising applications of the CeFCl monolayer for next-generation spintronic devices owing to its high Curie temperature (200 K), stable semiconducting features, and stability.
View Article and Find Full Text PDFComparative 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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