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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11506399 | PMC |
| http://dx.doi.org/10.5114/aic.2024.142233 | DOI Listing |
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DNA Triplet Energies by Free Energy Perturbation Theory.
J Chem Theory Comput
January 2025
Instituto de Ciencia Molecular, Universitat de València, 22085 València, Spain.
Determining the energetics of triplet electronic states of nucleobases in the biological macromolecular environment of nucleic acids is essential for an accurate description of the mechanism of photosensitization and the design of drugs for cancer treatment. In this work, we aim at developing a methodological approach to obtain accurate free energies of triplets in DNA beyond the state of the art, able to reproduce the decrease of triplet energies measured experimentally for in DNA (270 kJ/mol) vs in the isolated nucleotide in aqueous solution (310 kJ/mol). For such purposes, we adapt the free energy perturbation method to compute the free energy related to the transformation of a pure singlet state into a pure triplet state via "alchemical" intermediates with mixed singlet-triplet nature.
View Article and Find Full Text PDFExcimer light versus topical methotrexate 1% hydrogel in treatment of scalp psoriasis: clinical and dermoscopic study.
Arch Dermatol Res
January 2025
Dermatology and Venereology Department, Faculty of Medicine for Girls, Al-Azhar University, Cairo, Egypt.
One of the most frequently impacted locations by psoriasis is the scalp. It is seen in about 80% of psoriasis cases worldwide, and its treatment is challenging. To compare the efficacy and safety of excimer light versus topical methotrexate (MTX) 1% hydrogel in treatment of scalp psoriasis.
View Article and Find Full Text PDFInteratomic Coulombic decay in lithium-doped large helium nanodroplets induced by photoelectron impact excitation.
Rep Prog Phys
January 2025
Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, Aarhus, Midtjylland, 8000, DENMARK.
Irradiation of condensed matter with ionizing radiation generally causes direct photoionization as well as secondary processes that often dominate the ionization dynamics. Here, large helium (He) nanodroplets with radius ≳ 40 nm doped with lithium (Li) atoms are irradiated with extreme ultraviolet (XUV) photons of energy hν ≥ 44.4 eV and indirect ionization of the Li dopants is observed in addition to direct photoionization of the He droplets.
View Article and Find Full Text PDFInteratomic Coulombic decay in lithium-doped large helium nanodroplets induced by photoelectron impact excitation.
Rep Prog Phys
January 2025
Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, Aarhus, Midtjylland, 8000, DENMARK.
Irradiation of condensed matter with ionizing radiation generally causes direct photoionization as well as secondary processes that often dominate the ionization dynamics. Here, large helium (He) nanodroplets with radius ≳ 40 nm doped with lithium (Li) atoms are irradiated with extreme ultraviolet (XUV) photons of energy hν ≥ 44.4 eV and indirect ionization of the Li dopants is observed in addition to direct photoionization of the He droplets.
View Article and Find Full Text PDFTetrabromobisphenol A, but not bisphenol A, disrupts plasma membrane homeostasis in myeloid cell models - A novel threat from an established persistent organic pollutant.
Sci Total Environ
January 2025
Department of Oncobiology and Epigenetics, Faculty of Biology and Environmental Protection, University of Lodz, Lodz, Poland; Laboratory of Transcriptional Regulation, Institute of Medical Biology PAS, Lodz, Poland. Electronic address:
Article Synopsis
- The study investigates the effects of Bisphenol A (BPA) and Tetrabromobisphenol A (TBBPA) on the dynamics of biological membranes, focusing on how these persistent organic pollutants impact myeloid cell lines.
- It was found that TBBPA specifically disrupts the plasma membrane's biophysical homeostasis, increasing mobility and decreasing order, while BPA showed no significant effects.
- The findings highlight TBBPA's potential to impair immune function, emphasizing the environmental toxicity concerns associated with persistent organic pollutants.
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