We identify a previously unresolved, unrecognized, and highly stable conformation of the protein kinase A (PKA) regulatory subunit RIα. This conformation, which we term the "Flipback" structure, bridges conflicting characteristics in crystallographic structures and solution experiments of the PKA RIα heterotetramer. Our simulations reveal a hinge residue, G235, in the B/C helix that is conserved through all isoforms of RI. Brownian dynamics simulations suggest that the Flipback conformation plays a role in cAMP association to the A domain of the R subunit.
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http://dx.doi.org/10.1021/acs.biochem.7b00461 | DOI Listing |
Evolution
January 2025
Department of Ecology, Environment and Plant Sciences, Stockholm University, Stockholm, Sweden.
Accumulating evidence is suggesting more frequent tropical-to-temperate transitions than previously thought. This raises the possibility that biome transitions could be facilitated by precursor traits. A wealth of ecological, genetic and physiological evidence suggests overlap between drought and frost stress responses, but the origin of this overlap, i.
View Article and Find Full Text PDFBiogerontology
January 2025
Clinic for Heart Surgery (UMH), Martin-Luther-University Halle-Wittenberg, Ernst-Grube-Straße 40, 06120, Halle (Saale), Germany.
If a shortened lifespan is evolutionarily advantageous, it becomes more likely that nature will strive to change it accordingly, affecting how we understand aging. Premature mortality because of aging would seem detrimental to the individual, but under what circumstances can it be of value? Based on a relative incremental increase in fitness, simulations were performed to reveal the benefit of death. This modification allows for continuous evolution in the model and establishes an optimal lifespan even under challenging conditions.
View Article and Find Full Text PDFJ Mol Model
January 2025
Shanxi Jiangyang Chemical Limited Company, Taiyuan, 030041, Shanxi, China.
Context: DNAN/DNB cocrystals, as a newly developed type of energetic material, possess superior safety and thermal stability, making them a suitable alternative to traditional melt-cast explosives. Nonetheless, an exploration of the thermal degradation dynamics of the said cocrystal composite has heretofore remained uncharted. Consequently, we engaged the ReaxFF/lg force field modality to delve into the thermal dissociation processes of the DNAN/DNB cocrystal assembly across a spectrum of temperatures, encompassing 2500, 2750, 3000, 3250, and 3500 K.
View Article and Find Full Text PDFEnviron Sci Pollut Res Int
January 2025
College of Horticulture and Landscape Architecture, Tianjin Agricultural University, Tianjin, 300392, China.
Citrullus lanatus is an important vegetable crop, but it is heavily polluted by cadmium. In this study, we used C. Lanatus as experimental material to investigate effects of different concentrations (0, 50, 100, 200, 400 µmolL) of exogenous melatonin, and grafting on the physiological growth index and anatomical structure of seedlings were studied by simulating Cd (180 mg L) stress environment.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Central European Institute of Technology, Masaryk University, Brno60200, Czech Republic.
Polymyxins, critical last-resort antibiotics, impact the distribution of membrane-bound divalent cations in the outer membrane of Gram-negative bacteria. We employed atomistic molecular dynamics simulations to model the effect of displacing these ions. Two polymyxin-sensitive and two polymyxin-resistant models of the outer membrane of were investigated.
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