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http://dx.doi.org/10.1186/s12985-024-02593-7 | DOI Listing |
J Chem Theory Comput
September 2025
Materials DX Research Center, National Institute of Advanced Industrial Science and Technology, Tsukuba Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
The quantum mechanics/molecular mechanics (QM/MM) method is a powerful approach for investigating solid surfaces in contact with various types of media, since it allows for flexible modeling of complex interfaces while maintaining an all-atom representation. The mean-field QM/MM method is an average reaction field model within the QM/MM framework. The method addresses the challenges associated with the statistical sampling of interfacial atomic configurations of a medium and enables efficient calculation of free energies.
View Article and Find Full Text PDFPLoS One
September 2025
Laboratório de Termitologia, Departamento de Sistemática e Ecologia, Centro de Ciências Exatas e da Natureza, Universidade Federal da Paraíba, João Pessoa, Paraíba, Brazil.
With the aim of expanding the possibilities of identifying termite species, in the present study we generated genetic data based on sequences of the mitochondrial gene encoding cytochrome c oxidase subunit II (COII) for termites (Blattodea: Isoptera) occurring in the state of Paraíba, northeastern Brazil. The genetic data were obtained from 135 COII sequences identified in 28 genera and 48 species. These are the first COII sequences for 15 taxa (31.
View Article and Find Full Text PDFInt J Surg
September 2025
Department of Urology, National Cancer Center/National Clinical Research Center for Cancer/Cancer Hospital, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing, China.
Background: The pathophysiological changes driving incident kidney cancer remain unclear. This study aimed to identify protein biomarkers and underlying mechanisms using pre-diagnostic plasma proteomics.
Materials And Methods: Among 48,851 UK Biobank participants, 165 were diagnosed with kidney cancer, and 2,911 plasma proteins were analyzed.
ACS Electrochem
September 2025
Liquid Sunlight Alliance, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
Reaction rate coefficients for electron-transfer processes at the electrode-electrolyte interface are commonly estimated by using the Butler-Volmer equation, but their values are inaccurate beyond a few tenths of volts of overpotential. The Marcus-Hush-Chidsey (MHC) formalism yields correct asymptotic behavior of the rate coefficients vs applied overpotential but has complex dependencies on the redox system's intrinsic parameters, which can be difficult to model or measure. In this work, we bridge the two kinetics formalisms to estimate the reorganization energy, one of the important parameters for the MHC formalism, and investigate its dependence on other intrinsic parameters such as activation barriers, electronic coupling strength, and the density of states of the electrode surface.
View Article and Find Full Text PDFClin Kidney J
September 2025
Department of Translational Medicine and Surgery, Università Cattolica del Sacro Cuore, Rome, Italy.
Genome editing technologies, particularly clustered regularly interspaced short palindromic repeats (CRISPR)-Cas9, have transformed biomedical research by enabling precise genetic modifications. Due to its efficiency, cost-effectiveness and versatility, CRISPR has been widely applied across various stages of research, from fundamental biological investigations in preclinical models to potential therapeutic interventions. In nephrology, CRISPR represents a groundbreaking tool for elucidating the molecular mechanisms underlying kidney diseases and developing innovative therapeutic approaches.
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