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Reactions of SleC, Its Structure and Inhibition in Mitigation of Spore Germination in .
J Am Chem Soc
January 2025
Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States.
Spore germination in is initiated by a cascade of activities of several proteins that culminates in the activation of SleC, a cell-wall-processing enzyme. We report herein the details of the enzymatic activities of SleC by the use of synthetic peptidoglycan fragments and of spore sacculi. The reactions include the formation of 1,6-anhydromuramate─a hallmark of lytic transglycosylase activity─as well as a muramate hydrolytic product, both of which proceed through the same transient oxocarbenium species.
View Article and Find Full Text PDFReliable Diradical Characterization via Precise Singlet-Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals.
J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721-0041, United States.
Accurately calculating the diradical character () of molecular systems remains a significant challenge due to the scarcity of experimental data and the inherent multireference nature of the electronic structure. In this study, various quantum mechanical approaches, including broken symmetry density functional theory (BS-DFT), spin-flip time-dependent density functional theory (SF-TDDFT), mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), complete active space self-consistent field (CASSCF), complete active space second-order perturbation theory (CASPT2), and multiconfigurational pair-density functional theory (MCPDFT), are employed to compute the singlet-triplet energy gaps () and values in Thiele, Chichibabin, and Müller analogous diradicals. By systematically comparing the results from these computational methods, we identify optimally tuned long-range corrected functional CAM-B3LYP in the BS-DFT framework as a most efficient method for accurately and affordably predicting both and values.
View Article and Find Full Text PDFActivation of the conserved Hippo kinases by inflammasome-triggered proteolytic cleavage controls programmed cell death in macrophages.
Proc Natl Acad Sci U S A
February 2025
Department of Biological Sciences, College of Liberal Arts and Sciences, Wayne State University, Detroit, MI 48202.
The mammalian Hippo kinases, MST1 and MST2, regulate organ development and suppress tumor formation by balancing cell proliferation and death. In macrophages, inflammasomes detect molecular patterns from invading pathogens or damaged host cells and trigger programmed cell death. In addition to lytic pyroptosis, the signatures associated with apoptosis are induced by inflammasome activation, but how the inflammasomes coordinate different cell death processes remains unclear.
View Article and Find Full Text PDFPilin antigenic variants impact gonococcal lifestyle and antibiotic tolerance by modulating interbacterial forces.
PLoS Biol
January 2025
Institute for Biological Physics, University of Cologne, Cologne, Germany.
Type 4 pili (T4P) are multifunctional filaments involved in adhesion, surface motility, biofilm formation, and horizontal gene transfer. These extracellular polymers are surface-exposed and, therefore, act as antigens. The human pathogen Neisseria gonorrhoeae uses pilin antigenic variation to escape immune surveillance, yet it is unclear how antigenic variation impacts most other functions of T4P.
View Article and Find Full Text PDFExtended receptor repertoire of an adenovirus associated with human obesity.
PLoS Pathog
January 2025
Department of Clinical Microbiology, Umeå University, Umeå, Sweden.
Human adenovirus type 36 (HAdV-D36) has been putatively linked to obesity in animals and has been associated with obesity in humans in some but not all studies. Despite extensive epidemiological research there is limited information about its receptor profile. We investigated the receptor portfolio of HAdV-D36 using a combined structural biology and virology approach.
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