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Affinity maturation is an evolutionary process by which the affinity of antibodies (Abs) against specific antigens (Ags) increases through rounds of B-cell proliferation, somatic hypermutation, and positive selection in germinal centres (GC). The positive selection of B cells depends on affinity, but the underlying mechanisms of affinity discrimination and affinity-based selection are not well understood. It has been suggested that selection in GC depends on both rapid binding of B-cell receptors (BcRs) to Ags which is kinetically favourable and tight binding of BcRs to Ags, which is thermodynamically favourable; however, it has not been shown whether a selection bias for kinetic properties is present in the GC. To investigate the GC selection bias towards rapid and tight binding, we developed an agent-based model of GC and compared the evolution of founder B cells with initially identical low affinities but with different association/dissociation rates for Ag presented by follicular dendritic cells in three Ag collection mechanisms. We compared an Ag collection mechanism based on association/dissociation rates of B-cell interaction with presented Ag, which includes a probabilistic rupture of bonds between the B-cell and Ag (Scenario-1) with a reference scenario based on an affinity-based Ag collection mechanism (Scenario-0). Simulations showed that the mechanism of Ag collection affects the GC dynamics and the GC outputs concerning fast/slow (un)binding of B cells to FDC-presented Ags. In particular, clones with lower dissociation rates outcompete clones with higher association rates in Scenario-1, while remaining B cells from clones with higher association rates reach higher affinities. Accordingly, plasma cell and memory B cell populations were biased towards B-cell clones with lower dissociation rates. Without such probabilistic ruptures during the Ag extraction process (Scenario-2), the selective advantage for clones with very low dissociation rates diminished, and the affinity maturation level of all clones decreased to the reference level.
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http://dx.doi.org/10.1371/journal.pcbi.1010168 | DOI Listing |
J Chem Phys
September 2025
Department of Biosciences, Università degli Studi di Milano, Via Celoria 26, 20133 Milan, Italy.
This study introduces a novel computational approach based on ratchet-and-pawl molecular dynamics (rMD) for accurately estimating ligand dissociation kinetics in protein-ligand complexes. By integrating Kramers's theory with Bell's equation, our method systematically investigates the relationship between the effective biasing force applied during simulations and the ligand residence times. The proposed technique is demonstrated through extensive simulations of the benzamidine-trypsin complex, employing first an implicit solvent model (multi-eGO) to set up the approach parameters and then an explicit solvent model.
View Article and Find Full Text PDFJ Phys Chem A
September 2025
School of Physics and Optoelectronic Engineering, Yangtze University, Jingzhou 434023, China.
This study employs high-level calculation methods to explore the structural, electronic, and spectroscopic properties of the previously uncharacterized diatomic cation NaP. Detailed investigations focus on the manifold of low-lying Λ-S electronic states correlated with both Na + P and Na + P dissociation limits. The spin-orbit coupling effects are systematically evaluated, revealing the splitting of these states into distinct Ω components.
View Article and Find Full Text PDFHeart Rhythm
August 2025
Myocardial Function Section, National Heart and Lung Institute, Imperial College London, United Kingdom; Cardiology Department, Hammersmith Hospital, Imperial College Healthcare NHS Trust, London, United Kingdom. Electronic address:
Background: The GANGLIA-AF trial showed that ectopy-triggering ganglionated plexus (ET-GP) ablation alone, without pulmonary vein isolation (PVI), can prevent paroxysmal AF with similar success rates to PVI alone. However, it is not known if ET-GP mapping and ablation is feasible in persistent AF.
Objectives: To perform mapping and ablation of left atrial ET-GP in patients with persistent AF and assess 1-year freedom from ≥30s AF/AT.
J Biol Chem
August 2025
Pharmaceutical analysis Laboratory, College of Pharmacy, University of Manitoba, 750 McDermot Avenue West, Winnipeg, Manitoba, R3E 0T5, Canada; Paul Albrechtsen Research Institute, CancerCare Manitoba, Winnipeg, MB R3E 0V9, Canada. Electronic address:
SET7/9 (SETD7) is a SET domain protein lysine methyltransferase (PKMT). We characterized its activity using a mass spectrometry (MS) assay showing that it follows an ordered sequential enzyme kinetic mechanism where SAM is the first substrate to bind followed by histone H3, and mono-methylated histone H3 is the first product to dissociate, followed by SAH. Full-length histones H2A, H2B and H4 are also substrates for SET7/9.
View Article and Find Full Text PDFAnal Chem
August 2025
FIDA Biosystems ApS, Soborg 2860, Denmark.
Characterizing the kinetics of biomolecular interactions is fundamental for understanding biological mechanisms, developing novel drugs for advancing healthcare and for optimizing processes in protein engineering. Although modern surface-based methods have advanced our understanding of protein-protein and protein-ligand kinetics, they rely on immobilized samples, preventing the study of interactions under native conditions and leading to an incomplete understanding. In this work, we propose a paradigm shift by introducing a new method based on flow-induced dispersion analysis to study interaction kinetics while keeping biomolecules in solution, eliminating the need for surface immobilization and thereby preserving molecular mobility and avoiding structural constraints.
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