Quantitative BioSciences

Path dependence in alchemical calculations of water chemical potential in aqueous electrolytes

Accurate calculation of free energies and their derivatives is central to assessing the thermodynamic stability of molecular and particulate systems across length scales. Yet, such quantities can be difficult to compute reliably in strongly interacting systems, such as solutions...

Outcome heterogeneity in CALR ‐mutated myeloproliferative neoplasms

Summary Calreticulin gene ( CALR ) mutations are seen in 25%–30% of myeloproliferative neoplasms (MPNs). We report outcomes and high‐risk genomic signatures in 149 patients with CALR‐mutated MPN. CALR‐mutated essential thrombocythaemia ( n = 106) progressed to myelofibrosis ( n =...

A design approach for bitopic kinase inhibitors

Abstract Traditional kinase inhibitors face a trade-off between potency and selectivity because their affinity depends on limited molecular interactions in a single highly conserved binding site. Bitopic inhibitors overcome this limitation by engaging multiple sites on the same t...

Noninvasive detection of bacterial biofilms using an insect olfactory brain-based gas sensor

Bacteria emit volatile organic compounds (VOCs) that can be targeted for disease detection. Biological olfactory systems have keen senses of smell, can detect VOCs at low concentrations, and are naturally adapted to classifying mixtures of VOCs as odors. Here, we employed locust...

Trade integration in digitally enabled economies: implications for brand scalability in the EU27

Purpose This study investigates how digital transformation tools, specifically artificial intelligence (AI), big data, social media and cloud computing, relate to countries' globalisation degree across the EU27. Adopting a macro-structural perspective, it investigates how nationa...

Polycyclic aromatic hydrocarbons, gut microbiome composition, impulsivity, and attention covary in a human cohort

ABSTRACT Polycyclic aromatic hydrocarbons (PAHs) are pervasive environmental pollutants linked to adverse neurobehavioral outcomes, yet the biological pathways coupling exposure to behavior are poorly defined. The gut microbiome is both sensitive to PAH exposure and a modulator o...

Work ability configurations and conditional HR decision premises: a programme-oriented framework for age management

Purpose Ageing workforces require organisations to decide what to prioritise when older workers' work abilities differ. This article develops the Cyclical Meaning Pattern of Abilities (CMPA) as a programme-oriented human resource (HR) decision heuristic. CMPA conceptualises how c...

Outer membrane changes enable evolutionary escape from bacterial predation

Antimicrobial resistance (AMR) is a threat to modern medicine. To combat AMR pathogens, natural predators like bacteriophages and predatory bacteria have gained interest recently. Predatory bacterium Bdellovibrio bacteriovorus is ubiquitous and has a broad prey range. It is parti...

Classes beyond the classroom? Social class and the perceived value of non-formal education for skills development

Previous research has extensively documented class differences in the value attached to formal education. However, less is known about class differences in conceptions of non-formal education as a route for skills development. To address this gap, we distinguish between two conce...

A Secret-Shopper Study Evaluating Logistic Barriers to Care Among Young Adults with Acute Lymphoblastic Leukemia

Abstract Adolescents and young adults (AYAs) with acute lymphoblastic leukemia (ALL) experience inferior survival relative to children. As access barriers may increase outcome disparities, we conducted a secret-shopper study to identify logistical burdens when initiating care for...

It’s a wrap: deriving distinct discoveries with FDR control after a GWAS analysis

Abstract The standard analysis pipeline for genome-wide association studies (GWAS) is based on marginal tests of association. These are computationally convenient and portable, but the discoveries are not immediately interpretable, and require post-processing such as “clumping” a...

Analytical Valuation of Vulnerable Derivative Claims with Bilateral Cash Flows under Credit, Funding and Wrong Way Risk

We study the problem of valuing and hedging a vulnerable derivative claim with bilateral cash flows between two counterparties in the presence of asymmetric funding costs, defaults and wrong way risk (WWR). We characterize the pre-default claim value as the solution to a non-line...

Two Americas of Well-Being: Divergent Rural–Urban Patterns of Life Satisfaction and Happiness from 2.6 B Social Media Posts

Abstract Using 2.6 billion geolocated tweets (2014–2022) and a fine-tuned generative language model, we construct county-level indicators of life satisfaction and happiness for the United States. We document an apparent rural–urban paradox : even in unadjusted county-level means,...

Longitudinal changes in gut microbiota across reproductive states in wild baboons

Background: In humans and other mammals, female reproduction is linked to extensive changes in physiology, immunity, hormones, and behavior. These changes likely shape, and may be shaped by, the composition of gut microbial communities. Characterizing the dynamics of gut microbia...

Global stability and uniform persistence in an epidemic model with saturating fomite-mediated transmission

Abstract We analyse the global dynamics of a Susceptible–Vaccinated–Exposed–Infected–Recovered (SVEIR) epidemic model with demographic turnover, imperfect vaccination, and two transmission routes: direct host-to-host contagion and indirect transmission via contaminated fomites. I...

How We Simulate Nanopores

Nanopore technology has revolutionized single-molecule science by enabling ultrasensitive characterization of biomolecular structure and interactions via accessible, physics-based tabletop measurements. In a typical experiment, the chemical structure of a biomolecule is determine...