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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 PDFThis meta-analysis focuses on the controversial efficacy and safety of microfragmented adipose tissue (MFAT) as compared with platelet-rich plasma (PRP) in the clinical treatment of knee osteoarthritis (KOA). We have attempted to provide an evidence-based medicine protocol for the conservative treatment of KOA. Researchers collected and compared randomized controlled trials (RCTs) that used microfragmented adipose tissue and platelet-rich plasma to treat knee osteoarthritis.
View Article and Find Full Text PDFClavicle fractures represent one of the most frequent type of fractures. However, there is no consensus on the treatment of these fractures and their relative indications for surgery. The purpose of this study is to determine whether surgical treatment of mid-diaphyseal clavicular fractures indeed results in fewer complications and better radiological outcomes, as current trends suggest, in comparison to conservative treatment.
View Article and Find Full Text PDFLocal adaptation and phenotypic plasticity in two forest understorey herbs in response to forest management intensity.
AoB Plants
January 2025
Plant Evolutionary Ecology, Faculty of Biological Sciences, Goethe University Frankfurt, Max-von-Laue-Str. 13, 60438 Frankfurt am Main, Germany.
Local adaptation is a common phenomenon that helps plant populations to adjust to broad-scale environmental heterogeneity. Given the strong effect of forest management on the understorey microenvironment and often long-term effects of forest management actions, it seems likely that understorey herbs may have locally adapted to the practiced management regime and induced environmental variation. We investigated the response of and to forest management using a transplant experiment along a silvicultural management intensity gradient.
View Article and Find Full Text PDFMid-term outcomes of elbow hemiarthroplasty using the triceps-on approach for comminuted distal humerus fractures.
J Clin Orthop Trauma
February 2025
Trauma and Orthopaedics East and North Hertfordshire NHS Trust Lister Hospital, Stevenage, UK.
Background: There has been an increasing interest in elbow hemiarthroplasty to circumvent the problems with total elbow arthroplasty for comminuted distal humerus fractures in the elderly. The primary aim of the study is to assess the mid-term clinical and radiological outcomes of patients undergoing TEA and hemiarthroplasty for distal humerus fractures.
Methods: Retrospective analysis of data for patients undergoing hemiarthroplasty for distal humerus fractures (OTA- C3 Comminuted total articular fractures) was done.
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