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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 PDFEcological insights on the feeding behaviour of waterbirds in an Important Bird and Biodiversity Area of South West Johor Coast, Malaysia.
Biodivers Data J
January 2025
Faculty of Applied Sciences and Technology, Universiti Tun Hussein Onn (Pagoh Campus), KM 1, Jalan Panchor, 84600 Pagoh, Johor, Malaysia Faculty of Applied Sciences and Technology, Universiti Tun Hussein Onn (Pagoh Campus), KM 1, Jalan Panchor, 84600 Pagoh Johor Malaysia.
Mangroves and mudflats are essential intertidal habitats that support benthic communities, providing critical feeding grounds for waterbirds. However, the degradation of these habitats due to coastal reclamation poses significant threats to prey availability and waterbird populations along the South est Johor Coast. While most avian research in Johor focuses on forest birds, studies on coastal waterbirds, particularly their feeding ecology, remain scarce.
View Article and Find Full Text PDFInjectable Fluorescent Bottlebrush Polymers for Interventional Procedures and Biomedical Imaging.
Biomacromolecules
January 2025
Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, Ohio 44106, United States.
Injectable biomaterials play a vital role in modern medicine, offering tailored functionalities for diverse therapeutic and diagnostic applications. In ophthalmology, for instance, viscoelastic materials are crucial for procedures such as cataract surgery but often leave residues, increasing postoperative risks. This study introduces injectable fluorescent viscoelastics (FluoVs) synthesized via one-step controlled radical copolymerization of oligo(ethylene glycol) acrylate and fluorescein acrylate.
View Article and Find Full Text PDFEV and PV penetration impact on grid with conservative voltage regulation and reactive voltage compensation.
ISA Trans
January 2025
Tenaga Nasional Berhad - Distribution, Kuala Lumpur, Selangor, Malaysia. Electronic address:
As global interest grows in renewable energy sources, the impact of combined Electric Vehicle (EV) and PhotoVoltaic (PV) penetration on the power grid stability requires renewed attention, to incorporate new technologies to maintain the power quality under operational constraints. Energy-saving techniques such as Conservation Voltage Reduction (CVR) allow the power utilities to transmit voltage at a lower operation limit, increasing the generation margin to absorb the peak load demands. Increased reverse PV penetration results in grid overvoltage while EV charging absorbs the reactive power causing grid instability.
View Article and Find Full Text PDFEvolution of treatment of fragility fractures of the pelvic ring. An update.
Injury
January 2025
Professor of Orthopedics - Section Head Trauma & Orthopaedic Surgery, School of Medicine University of Leeds, UK.
The term "fragility fractures of the pelvis" refers to the disruptions of the pelvic ring that are caused by low energy injuries (such as low-level falls or falls from the standing position) in the elderly population (age over 65 years) in the absence of metastatic bone disease. These fractures are increasing in numbers, due to the aging population, particularly in the developed countries, causing significant morbidity and mortality [1]. Although some fracture patterns are stable enough requiring only conservative treatment, other fracture types can cause significant pelvic instability, demanding a more insistent management protocol.
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