A prototypical Gay Berne discotic liquid crystal was studied by means of molecular dynamics simulations both in the bulk state and under confinement in a nanoporous channel. The phase behavior of the confined system strongly differs from its bulk counterpart: the bulk isotropic-to-columnar transition is replaced by a continuous ordering from a paranematic to a columnar phase. Moreover, a new transition is observed at a lower temperature in the confined state, which corresponds to a reorganization of the intercolumnar order. It reflects the competing effects of pore surface interaction and genuine hexagonal packing of the columns. The translational molecular dynamics in the different phases has been thoroughly studied and discussed in terms of collective relaxation modes, non-Gaussian behavior, and hopping processes.
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http://dx.doi.org/10.1063/1.4896052 | DOI Listing |
Int J Biol Macromol
January 2025
Department of Obstetrics and Gynecology, Chongqing General Hospital, Chongqing University, Chongqing 401147, China. Electronic address:
Endometrial cancer (EC) is a common gynecological malignancy for which polycystic ovarian syndrome (PCOS) has been identified as a significant risk factor. Quercetin, a widely distributed natural flavonoid, has demonstrated potential therapeutic effects in managing both PCOS and EC. However, the specific molecular targets of quercetin in the context of PCOS comorbid with EC (PCOS-EC) remain poorly defined.
View Article and Find Full Text PDFVet Microbiol
December 2024
Saint-Hyacinthe Research and Development Centre, Agriculture and Agri-Food Canada, 3600 Casavant Blvd. West, Saint-Hyacinthe, Québec J2S 8E3, Canada; Swine and Poultry Infectious Diseases Research Centre (CRIPA-FRQNT), Université de Montréal, 3200 Sicotte, Saint-Hyacinthe, Québec J2S 2M2, Canada. Electronic address:
Group A rotaviruses (RVA) and group C rotaviruses (RVC) are important enteric pathogens in swine. Comprehensive studies investigating porcine rotaviruses in Canada are necessary to enhance understanding of the frequency, impacts, and dynamics of these infections in swine herds. This study aims to estimate the prevalence of RVA and RVC, describe circulating strains, and assess the association of rotaviruses with diarrhea at the piglet, litter, and batch levels in Canadian farrowing swine productions.
View Article and Find Full Text PDFBiochim Biophys Acta Mol Cell Res
January 2025
Molecular Biology and Biochemistry, Gottfried Schatz Research Center, Medical University of Graz, Neue Stiftingtalstraße 6/4 EAST, 8010 Graz, Austria; BioTechMed, Graz, Austria. Electronic address:
The uptake of Ca by mitochondria is an important and tightly controlled process in various tissues. Even small changes in the key proteins involved in this process can lead to significant cellular dysfunction and, ultimately, cell death. In this study, we used stimulated emission depletion (STED) microscopy and developed an unbiased approach to monitor the sub-mitochondrial distribution and dynamics of the mitochondrial calcium uniporter (MCU) and mitochondrial calcium uptake 1 (MICU1) under resting and stimulated conditions.
View Article and Find Full Text PDFComput Biol Med
January 2025
Drug Design and Discovery Lab, Helmy Institute of Medical Sciences, Zewail City of Science, Technology and Innovation, Giza, 12578, Egypt; Biomedical Sciences Program, University of Science and Technology, Zewail City of Science, Technology and Innovation, Giza, 12578, Egypt. Electronic address:
Epidermal growth factor receptor (EGFR) is amongst the earliest targeted kinases by small-molecule inhibitors for the management of EGFR-positive cancer types. While a few inhibitors are granted FDA approval for clinical use, discovery of new inhibitors is still of merit to enhance ligand-binding stability and subsequent enzyme inhibition. Thus, a structure-based design approach was adopted to devise a new series of twenty-nine N3-substituted quinazolin-4-ones as type I ATP-competitive inhibitors targeting the deep hydrophobic pocket of EGFR.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Institute of Chemistry, Technische Universität Berlin, Straße des 17. Juni 135, Berlin 10623, Germany.
Machine learning (ML) is a powerful tool for the automated data analysis of molecular dynamics (MD) simulations. Recent studies showed that ML models can be used to identify protein-ligand unbinding pathways and understand the underlying mechanism. To expedite the examination of MD simulations, we constructed PathInHydro, a set of supervised ML models capable of automatically assigning unbinding pathways for the dissociation of gas molecules from [NiFe] hydrogenases, using the unbinding trajectories of CO and H from [NiFe] hydrogenase as a training set.
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