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Minimum Energy Conical Intersection Optimization Using DFT/MRCI(2).
J Chem Theory Comput
January 2025
Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa K1N 6N5,Canada.
The combined density functional theory and multireference configuration interaction (DFT/MRCI) method is a semiempirical electronic structure approach that is both computationally efficient and has predictive accuracy for the calculation of electronic excited states and for the simulation of electronic spectroscopies. However, given that the reference space is generated via a selected-CI procedure, a challenge arises in the construction of smooth potential energy surfaces. To address this issue, we treat the local discontinuities that arise as noise within the Gaussian progress regression framework and learn the surfaces by explicitly incorporating and optimizing a white-noise kernel.
View Article and Find Full Text PDFCross-cultural validation of plasma p-tau217 and p-tau181 as precision biomarkers for amyloid PET positivity: An East Asian study in Taiwan and Korea.
Alzheimers Dement
January 2025
Department of Neurology, Neurological Institute, Taipei Veterans General Hospital, Taipei, Taiwan.
Introduction: Plasma phosphorylated tau (p-tau) biomarkers have improved Alzheimer's disease (AD) diagnosis, but data from diverse Asian populations are limited. This study evaluated plasma p-tau217 and p-tau181 levels in Korean and Taiwanese populations.
Methods: All participants (n = 270) underwent amyloid positron emission tomography (PET) and blood tests.
Quantifying Bone Collagen Fingerprint Variation Between Species.
Mol Ecol Resour
January 2025
Manchester Institute of Biotechnology, School of Natural Sciences, University of Manchester, Manchester, UK.
Collagen is the most ubiquitous protein in the animal kingdom and one of the most abundant proteins on Earth. Despite having a relatively repetitive amino acid sequence motif that enables its triple helical structure, in type 1 collagen, that dominates skin and bone, there is enough variation for its increasing use for the biomolecular species identification of animal tissues processed or degraded beyond the amenability of DNA-based analyses. In recent years, this has been most commonly achieved through the technique of collagen peptide mass fingerprinting (PMF) known as ZooMS (Zooarchaeology by Mass Spectrometry), applied to the analysis of tens of thousands of samples across over one hundred studies in the past decade alone.
View Article and Find Full Text PDFA short screen for lifetime sexual victimization experiences: Expanding research on the Sexual Abuse History Questionnaire (SAHQ) across cultures, genders, and sexual identities.
Int J Clin Health Psychol
January 2025
Département de Psychologie, Université de Montréal, Montréal, Canada.
The Sexual Abuse History Questionnaire (SAHQ), a widely used screening tool for childhood sexual abuse (CSA) and adolescent/adult sexual assault (AASA) experiences, has limited examination of its psychometric properties in diverse populations. Our study assessed the SAHQ's psychometric properties (i.e.
View Article and Find Full Text PDFIntroduction: About 39.9 million people were living with HIV as of 2023, and HIV is more prevalent in sub-Saharan Africa. Pre-exposure prophylaxis (PrEP) is highly effective in HIV prevention.
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