Paper List
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Exactly Solvable Population Model with Square-Root Growth Noise and Cell-Size Regulation
This paper addresses the fundamental gap in understanding how microscopic growth fluctuations, specifically those with size-dependent (square-root) no...
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Assessment of Simulation-based Inference Methods for Stochastic Compartmental Models
This paper addresses the core challenge of performing accurate Bayesian parameter inference for stochastic epidemic models when the likelihood functio...
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Realistic Transition Paths for Large Biomolecular Systems: A Langevin Bridge Approach
This paper addresses the core challenge of generating physically realistic and computationally efficient transition paths between distinct protein con...
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MoRSAIK: Sequence Motif Reactor Simulation, Analysis and Inference Kit in Python
This work addresses the computational bottleneck in simulating prebiotic RNA reactor dynamics by developing a Python package that tracks sequence moti...
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The BEAT-CF Causal Model: A model for guiding the design of trials and observational analyses of cystic fibrosis exacerbations
This paper addresses the critical gap in cystic fibrosis exacerbation management by providing a formal causal framework that integrates expert knowled...
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A Theoretical Framework for the Formation of Large Animal Groups: Topological Coordination, Subgroup Merging, and Velocity Inheritance
This paper addresses the core problem of how large, coordinated animal groups form in nature, challenging the classical view of gradual aggregation by...
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ANNE Apnea Paper
This paper addresses the core challenge of achieving accurate, event-level sleep apnea detection and characterization using a non-intrusive, multimoda...
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DeeDeeExperiment: Building an infrastructure for integrating and managing omics data analysis results in R/Bioconductor
This paper addresses the critical bottleneck of managing and organizing the growing volume of differential expression and functional enrichment analys...
Collective adsorption of pheromones at the water-air interface
Aix Marseille Univ, CNRS, Centrale Med, IRPHE (UMR 7342), Marseille, France | ICSM, CEA, CNRS, ENSCM, Univ. Montpellier, Marcoule, France | Institut de Recherche sur la Biologie de l’Insecte, UMR 7261, CNRS-Université de Tours, Tours, France
The 30-Second View
IN SHORT: This paper addresses the core challenge of understanding how amphiphilic pheromones, previously assumed to be transported in the gas phase, can be stabilized and concentrated at the water-air interface of atmospheric aerosols through collective adsorption and a 2D phase transition.
Innovation (TL;DR)
- Methodology Presents state-of-the-art all-atom molecular dynamics simulations to construct a full Langmuir adsorption isotherm for a pheromone monolayer, a comprehensive approach rare in the field.
- Biology Quantifies the collective adsorption free energy gain (~2kBT per molecule) for bombykol at the water-air interface, providing a mechanistic explanation for pheromone enrichment on atmospheric aerosols.
- Theory Identifies and characterizes a two-dimensional liquid-gas phase transition within the pheromone monolayer, modeled successfully with a soft-sticky particle equation of state.
Key conclusions
- Collective interactions within a bombykol monolayer at the water-air interface provide a stabilization free energy of approximately 2kBT per molecule, significantly enhancing adsorption compared to individual molecules.
- The monolayer exhibits a clear two-dimensional liquid-gas phase transition, accurately described by a soft-sticky particle equation of state, with the transition plateau evident in the surface tension vs. concentration isotherm.
- The calculated adsorption free energy increases under lower estimates of the condensing surface concentration (ΓC), indicating that pheromone adsorption onto aerosols is more favorable in dilute regimes, relevant for atmospheric conditions.
Abstract: Understanding the phase behaviour of pheromones and other messaging molecules remains a significant and largely unexplored challenge, even though it plays a central role in chemical communication. Here, we present all-atom molecular dynamics simulations to investigate the behavior of bombykol, a model insect pheromone, adsorbed at the water–air interface. This system serves as a proxy for studying the amphiphilic nature of pheromones and their interactions with aerosol particles in the atmosphere. Our simulations reveal the molecular organization of the bombykol monolayer and its adsorption isotherm. A soft-sticky particle equation of state accurately describes the monolayer’s behavior. The analysis uncovers a two-dimensional liquid–gas phase transition within the monolayer. Collective adsorption stabilises the molecules at the interface and the calculated free energy gain is approximately 2kBT. This value increases under lower estimates of the condensing surface concentration, thereby enhancing pheromone adsorption onto aerosols. Overall, our findings hold broad relevance for molecular interface science, atmospheric chemistry, and organismal chemical communication, particularly in highlighting the critical role of phase transition phenomena.