Results 41 to 50 of about 929,961 (264)
On the force field optimisation of $$\beta$$-lactam cores using the force field Toolkit
Journal of Computer-Aided Molecular Design, 2022 AbstractWhen employing molecular dynamics (MD) simulations for computer-aided drug design, the quality of the used force fields is highly important. Here we present reparametrisations of the force fields for the core molecules from 9 different $$\beta$$ β -lactam classes, for which we utilized the force field Toolkit ...
Qiyang Wu +6 more
openaire +3 more sources
Design and analysis strategies for robust microbiome ageing research
FEBS Letters, EarlyView.The gut microbiome changes with age and associates with age‐related morbidity and mortality, establishing it as a potential biomarker and intervention target for ageing. Realising this potential requires methodological rigour, yet distinguishing biological signals from methodological artefacts remains challenging across cohorts. This review provides an
Mark Olenik +5 more
wiley +1 more source
Quantum Omni-Synthesis I: Core Field-Theoretical Framework
Quantum ReportsThe Quantum Omni-Synthesis (QOS) framework is inspired by the cosmological constant problem, the dark sector, and the tension that arises when gravity is treated as purely geometrical while quantum fields remain defined on a fixed background.
Stefalo Acha
doaj +1 more source
Geomagnetic Dipole Changes and Upwelling/Downwelling at the Top of the Earth's Core
Frontiers in Earth Science, 2018 The convective state of the top of Earth's outer core is still under debate. Conflicting evidence from seismology and geomagnetism provides arguments for and against a thick stably stratified layer below the core-mantle boundary.
Ludovic Huguet +3 more
doaj +1 more source
Microbiome‐blood–brain barrier interactions in aging — mechanisms and therapeutic potential
FEBS Letters, EarlyView.Aging reshapes the gut microbiome (↓SCFA‐producing commensals; ↑pro‐inflammatory outputs), shifting circulating metabolites (↓SCFAs; ↑LPS, ↑TMAO, ↑PAA) that act at the BBB to increase nonspecific transcytosis, alter transport, and promote astrocyte reactivity, heightening brain vulnerability.
Daniel Cuervo‐Zanatta +3 more
wiley +1 more source
Earth, Planets and Space, 2014 I quantitatively test a method of toroidal field imaging at the core-mantle boundary (CMB) using a synthetic magnetic field and core surface flow data from a 3-D self-consistent numerical dynamo model with a thin electrically conducting layer overlying ...
Futoshi Takahashi
doaj +1 more source
Engineering peptides into antibodies—opportunities and strategies for therapeutic innovation
FEBS Letters, EarlyView.Peptides and antibodies occupy complementary therapeutic niches. Peptides recognize difficult targets in a compact format, while antibodies add specificity, long half‐life, and effector functions. This review examines strategies that merge both modalities—peptide grafting into loops, terminal and Fc fusions, and bioconjugation—highlighting how ...
Jinling Wang +2 more
wiley +1 more source
A Fundamental Mechanism of Solar Eruption Initiation in a Multipolar Magnetic Field
The Astrophysical Journal, 2023 Recently, we established a fundamental mechanism of solar eruption initiation in which an eruption can be initiated from a bipolar field through magnetic reconnection in the current sheet (CS) that is formed slowly in the core field as driven by ...
Xinkai Bian +4 more
doaj +1 more source
On the equivalence of the hybrid particle–field and Gaussian core models
The Journal of Chemical Physics, 2023 Hybrid particle–field molecular dynamics is a molecular simulation strategy, wherein particles couple to a density field instead of through ordinary pair potentials. Traditionally considered a mean-field theory, a momentum and energy-conserving hybrid particle–field formalism has recently been introduced, which was demonstrated to approach the Gaussian
Morten Ledum +3 more
openaire +3 more sources
Epigenetic reprogramming of lineage switching in cancer
FEBS Letters, EarlyView.Cancer cells rarely commit to a single identity. Epigenetic mechanisms and tumor microenvironment cues push epithelial cells toward flexible, hybrid states that can shift into mesenchymal, neuroendocrine, or stem‐like fates, driving metastasis, drug resistance, and tumor heterogeneity. Targeting the epigenetic regulators behind these transitions, using
Ezgi Boyvatlı +4 more
wiley +1 more source