Soft Matter[JOURNAL]
Sun
200 papers
What is active wetting?
Thiele U
Eur Phys J E Soft Matter · 2026 Jul · PMID 42393398 · Full text
In recent years, the term active wetting has gained some traction in works describing, analyzing, and modeling a wide variety of wetting phenomena, for instance, in the contexts of biomolecular condensates, of cell laye...
In recent years, the term active wetting has gained some traction in works describing, analyzing, and modeling a wide variety of wetting phenomena, for instance, in the contexts of biomolecular condensates, of cell layers or cell aggregates, and of active Brownian particles. The present perspective discusses a coarse classification of wetting phenomena that accounts for this. First, different categories of static and dynamic wetting of passive liquids are briefly introduced, in particular, distinguishing equilibrium wetting, relaxational wetting, driven wetting, and reactive wetting. Second, an overview is given of the various phenomena recently described as active wetting. We conclude by discussing a possible definition of active wetting together with a number of caveats that one might want to keep in mind when using such classifications.
Nanopore sequencing with proteins: synchronization and dischronization of molecular dynamics simulations with laboratory and industrial developments.
Wang Z, Liu Y, Zeng T … +9 more , Li D, Shi X, Zhang J, Wang H, Shi L, Zhang J, Bai Y, Zhang Y, Dong Y
Soft Matter · 2026 Jul · PMID 42389912 · Publisher ↗
Protein nanopores have revolutionized DNA sequencing by enabling long-read, real-time, and portable genomic analysis. This review traces the experimental evolution of three key protein nanopores, namely, α-hemolysin, Msp...
Protein nanopores have revolutionized DNA sequencing by enabling long-read, real-time, and portable genomic analysis. This review traces the experimental evolution of three key protein nanopores, namely, α-hemolysin, MspA, and CsgG, highlighting how iterative engineering overcame challenges such as translocation control and homopolymer resolution. Concurrently, molecular dynamics (MD) simulations have elucidated DNA-pore interactions, ionic current modulation, free-energy landscapes, and so forth, providing mechanistic insights and guiding rational design. However, MD studies consistently lag behind experimental and industrial advances, resulting in a reactive "simulate-after-validate" paradigm. We identify critical gaps in simulating motor-pore complexes, experimental timescales, and emerging designs, like dual-constriction pores. To bridge these, we propose leveraging deep learning-based structure prediction, protein design, and advanced multiscale simulations to foster the proactive, integrated development of next-generation nanopore technologies.
Catanionics from biosurfactants and regular surfactants: miscibility and structure.
Birnbach J, Baccile N, Todorova TK … +7 more , Bick A, Krokidis X, Ribot F, Prévost S, Pernot P, Karg M, Schmiedel P
Soft Matter · 2026 Jul · PMID 42389897 · Publisher ↗
Mixtures of anionic and cationic surfactants, often referred to as catanionics, can possess synergistic properties, lower surface tension compared to their individual components. However, they usually precipitate close...
Mixtures of anionic and cationic surfactants, often referred to as catanionics, can possess synergistic properties, lower surface tension compared to their individual components. However, they usually precipitate close to equimolar ratios, and they form vesicles. Surprisingly, we observe that catanionics of the anionic biosurfactants, rhamnolipid or sophorolipid, form micelles instead of vesicles and precipitates. More importantly, the results suggest that specific carbohydrate-carbohydrate interactions between biosurfactant headgroups can overcome electrostatic repulsion and drive nanoscopic phase separation within the aggregates, leading to a heterogeneous internal structure. For this reason, we aim to investigate the limited miscibility and structure of these mixtures using a range of experimental and theoretical methods. We use pulsed field-gradient spin-echo NMR spectroscopy, molecular dynamics simulations, small-angle X-ray scattering and contrast variation by small-angle neutron scattering to study the partially mixed micelles on different length scales and to gain an understanding of the interactions between the surfactants. The peculiar properties of catanionics with biosurfactants compared to typical catanionic systems can be rationalized by the complex, asymmetric, hydrophilic and (non)ionic character of the biosurfactants, exerting strong hydrogen-bonding interactions.
Adhesives with a thickness smaller than the fractocohesive length enhance adhesion.
Sun J, Wang Y, Yang J
Soft Matter · 2026 Jul · PMID 42388036 · Publisher ↗
When two materials are adhered by an adhesive, two length scales emerge: the adhesive thickness and the adhesive fractocohesive length. The former is a geometric length, and the latter is a material length, defined as th...
When two materials are adhered by an adhesive, two length scales emerge: the adhesive thickness and the adhesive fractocohesive length. The former is a geometric length, and the latter is a material length, defined as the fracture toughness divided by the work of rupture of the bulk adhesive. The fractocohesive length scales with the size of the process zone around a crack tip. In this paper, we show that the ratio of the adhesive thickness to the fractocohesive length, /, can control adhesion. When / > 1, the process zone is confined in the adhesive layer. The debonding elicits dissipation in the adhesive, and the adhesion energy is on a similar level to the fracture toughness of the adhesive. When / < 1, the process zone extends beyond the adhesive layer to the adherends. The debonding elicits dissipation from both the adhesive and the adherends, and the adhesion energy is amplified on a similar level to the fracture toughness of the adherend. We illustrate this mechanism by bonding tough alginate-polyacrylamide hydrogels using brittle alginate and polyacrylamide adhesives with varied /. We also study debonding speeds on / and adhesion. We further explore adhesion behaviors with non-uniform thickness adhesives. These experiments support our proposed mechanism.
Non-equilibrium phase transitions in hybrid Voronoi models of cell colonies.
Miotto M, Ruocco G, Paoluzzi M
Soft Matter · 2026 Jul · PMID 42385690 · Publisher ↗
Eukaryotic cells are characterized by a stiff nucleus whose role in governing the collective behavior of cell aggregates is often underestimated. However, increasing experimental evidence links nuclear mechanics to pheno...
Eukaryotic cells are characterized by a stiff nucleus whose role in governing the collective behavior of cell aggregates is often underestimated. However, increasing experimental evidence links nuclear mechanics to phenotypic transitions, such as the epithelial-to-mesenchymal transition (EMT). In this work, we explore the effect of short-range repulsive forces on the non-equilibrium dynamics of the self-propelled Voronoi model. We demonstrate that the competition between steric repulsion (representing nuclear/cellular compressibility) and vertex interactions (mimicking cell-cell adhesion and cytoskeleton organization) generates a variety of non-equilibrium phase transitions, including motility-induced phase separation (MIPS), mesenchymal-like phases and disordered dense configurations. Notably, we found that tuning the effective size or compressibility of the nucleus provides an additional pathway to cross phase boundaries, consistent with experimental observations.
Effects of methoxy substituents on self-assembly and gelation performance of benzamide-based organogelators.
Li QR, Xing L, Li H … +4 more , Dou YL, Yue X, Yasin A, Ma PC
Soft Matter · 2026 Jul · PMID 42384850 · Publisher ↗
Low-molecular-weight organogelators (LMOGs) have gained widespread attention for their unique properties and potential applications across various fields. However, the discovery of most LMOGs has largely been serendipito...
Low-molecular-weight organogelators (LMOGs) have gained widespread attention for their unique properties and potential applications across various fields. However, the discovery of most LMOGs has largely been serendipitous. The molecular structural diversity and complexity of LMOG self-assembly mechanisms posed significant challenges for elucidating the structure-property relationship. Herein, a series of LMOGs derived from methoxy-substituted benzamide-based compounds were synthesized a one-step condensation reaction, with the methoxy-substitution position fine-tuned. Gelation studies revealed that -substituted and 3,4-substituted derivatives were efficient LMOGs that could self-assemble and gel various organic solvents, with a minimum gelation concentration below 2.54% w/v. Furthermore, the relationships between molecule structures and gelation properties were studied, and their self-assembly mechanisms were explored. In addition, theoretical calculations were performed to optimize monomer/dimer structures, map electrostatic potential ESP and non-covalent interaction NCI surfaces, and compute dipole moments, HOMO-LUMO gaps, and dimer binding energies, thereby providing molecular insights into the structure-gelation relationship. Both the experimental and theoretical results confirmed that the substitution pattern, particularly the - or 3,4-dimethoxy arrangement, is more favorable for self-assembly in the benzamide structure.
Rheology of suspensions with various bacterial morphologies and motion characteristics.
Jeong B, Zhao Y, Dai SC
Soft Matter · 2026 Jul · PMID 42383632 · Publisher ↗
Motile bacteria can interact with surrounding fluids, creating complex rheological behavior of suspensions. However, studies involving paralyzed flagella or de-flagellated bacteria remain limited, leaving the separate ro...
Motile bacteria can interact with surrounding fluids, creating complex rheological behavior of suspensions. However, studies involving paralyzed flagella or de-flagellated bacteria remain limited, leaving the separate roles of motility, flagella, and cell morphology poorly resolved. This study experimentally investigates the rheology of bacterial suspensions using three strains of (), ATCC9637 motile with rotating flagella, HCB136 non-motile mutant with paralyzed flagella, and HCB137 non-motile mutant without flagella, to understand the role of bacterial morphology and motility in suspension rheological behaviors. The results show that the ATCC9637 suspension exhibits a notable decrease in viscosity, particularly pronounced in the low shear rate regime, whereas the HCB136 suspension shows an increase in viscosity, especially in concentrated suspensions. This contrast underscores the influence of active swimmers on modifying the flow field and subsequently fluid viscosity. Deflagellated bacteria reduce fluid viscosity, despite the absence of the organelles necessary for propulsion, driven by flow-induced collective behavior arising from their elongated body shape. Two dimensionless numbers Pe and Pe are introduced to delineate the bacterial stress dominant and flow stress dominant regimes along with the normalized shear rate. Finally, a prediction model is formulated to correlate the viscosity of bacterial suspensions with the shear rate, cell concentration, bacterial morphology, and bacterial motility.
Stress-boundary-memory feedback drives vortical-polar transitions in softly confined active matter.
Wen H, Kumar PBS, Laradji M
Soft Matter · 2026 Jul · PMID 42383585 · Publisher ↗
We computationally investigate how environmental sensitivity of active matter interacts with soft confinement to shape collective dynamics. In our model, the active constituents are represented as self-propelled particle...
We computationally investigate how environmental sensitivity of active matter interacts with soft confinement to shape collective dynamics. In our model, the active constituents are represented as self-propelled particles (SPPs), implemented as nematic, disjoint ring polymers whose direction of motion can reverse without tumbling, with a directional persistence controlled by the driving force, , and a persistence time scale, . Coarse-grained molecular dynamics simulations of these reversal-capable SPPs confined within a deformable two-dimensional enclosure reveal that the collective dynamics arise from a three-way feedback between active stresses, boundary elasticity, and particle-level memory. With increasing , this stress-boundary-memory feedback generates a sequence of collective dynamical regimes. At low , SPP motion is dominated by thermal fluctuations and activity plays a negligible role. At intermediate , coherent vortical motion emerges with intermittent, noise-driven reversals. The frequency of reversals is modulated by boundary elasticity and , and their occurrence coincides with transient coherent polar motion. With further increase in , reversals are suppressed, yielding sustained unidirectional vortical motion in which the enclosure exhibits diffusive propulsion with a diffusivity that varies non-monotonically with . At sufficiently high , the system transitions to a polar state characterized by strong nematic ordering of the SPPs, symmetry breaking of the enclosure shape, and persistent polar collective motion. In this regime, the SPPs accumulate at the leading edge of the enclosure, deforming it into an anisotropic shape and driving sustained ballistic propulsion of the enclosure with a slowly drifting direction. These results demonstrate how environmental sensitivity and soft confinement jointly regulate emergent collective states of confined active matter and identify boundary elasticity as a control parameter governing the balance between vortical and ballistic dynamics.
CAGE ionic liquids meet biomembranes: unraveling molecular mechanisms and partitioning kinetics.
Gupta R, Ayappa KG
Soft Matter · 2026 Jul · PMID 42383334 · Publisher ↗
Choline-based ionic liquids (ILs) have been extensively explored for drug delivery and antimicrobial applications, yet their interactions with lipid membranes remain poorly understood. Using coarse-grained molecular dyna...
Choline-based ionic liquids (ILs) have been extensively explored for drug delivery and antimicrobial applications, yet their interactions with lipid membranes remain poorly understood. Using coarse-grained molecular dynamics simulations, free energy calculations, and recently developed kinetics models, we investigate the partitioning of choline-geranic acid/geranate (CAGE) IL formulations into simple zwitterionic, 1-palmitoyl-2-oleoyl--3-phosphocholine (POPC) and anionic 1,2-dioleoyl--3-phosphoglycerol (DOPG) phospholipid membranes over a range of compositions and concentrations. The neutral component, geranic acid (GRA), forms micelles in aqueous IL formulations and dominates membrane partitioning due to a low free energy barrier. In contrast, the ionic components, geranate (GRI) and choline (COL), remain localized near the headgroup-water interface due to higher free energy barriers. Membrane structural responses were found to scale approximately linearly with CAGE concentration following a composition dependent trend (CAGE14 > CAGE12 > CAGE11). Equilibrium membrane partitioning isotherms reveal charge dependent uptake of GRI and COL, whereas GRA partitioning is governed primarily by CAGE composition. The partitioning kinetics identifies two uptake mechanisms: (a) membrane controlled first order kinetics for GRI and COL, and (b) micelle size limited zeroth order membrane partitioning for GRA. The uptake kinetics were found to be slower in anionic DOPG membranes. Overall, our study provides a comprehensive simulation method to analyze both the dynamics and equilibrium partitioning of ILs into phospholipid membranes.
Metallic microresonator spectral modes with inhomogeneously twisted nematic in magnetic field.
Gunyakov VA, Zuev AS, Parshin AM … +4 more , Sutormin VS, Timofeev IV, Zyryanov VY, Shabanov VF
Eur Phys J E Soft Matter · 2026 Jun · PMID 42371370 · Publisher ↗
A common, but not the only method for the spectral resonance shift in a microresonator is to change the cavity's optical path. A fundamentally different approach to separate polarized modes at the fixed optical path cons...
A common, but not the only method for the spectral resonance shift in a microresonator is to change the cavity's optical path. A fundamentally different approach to separate polarized modes at the fixed optical path consists in inhomogeneous twisting of a medium within the cavity, which allows for the creation of high-sensitivity devices such as sensors, filters, microlasers, modulators, phase shifters, etc. An experimental and theoretical study of the polarization and spectral properties of a Fabry-Pérot microresonator formed by a pair of flat metallic mirrors with a planar-oriented nematic liquid crystal layer between them has been carried out. The specific chirality of the liquid crystal structure is induced by a magnetic field in the T-effect regime and is characterized by inhomogeneous twisting and the presence of a plane at the center of the nematic layer where the local director reverses the twist sign. Despite the small resulting deformation, these factors enhance the nonadiabatic propagation of light waves in the resonator, which, in turn, leads to significant anomalous shifts of the polarized resonant modes in the transmittance spectrum. The obtained experimental spectral shifts of the modes are consistent with the data of the numerical simulation using the 4 4 transfer matrix method and are explained by the contribution of the geometric phase, which paves the way to novel topological photonics devices.
Perspective on the paper: GDR MiDi. On dense granular flows.
Herrmann HJ, Luding S
Eur Phys J E Soft Matter · 2026 Jun · PMID 42371312 · Full text
The study "On dense granular flows" by GDR MiDi, published in 2004 in The European Physical Journal E 14, 341-365, stands as a seminal collective work that significantly advanced the understanding of dense granular mater...
The study "On dense granular flows" by GDR MiDi, published in 2004 in The European Physical Journal E 14, 341-365, stands as a seminal collective work that significantly advanced the understanding of dense granular materials. Remarkably, the names of the contributing authors are not listed; only the name of the consortium is given-a brave statement for joint efforts like this!. The GDR Midi (Groupement de Recherche sur les Milieux Divisés) was a CNRS-led consortium of French laboratories. Its mission was to bring together diverse scientific communities-including solid mechanics, fluid mechanics, physics, and geophysics-around the study of granular media, in order to promote collaboration through frequent, informal meetings held typically four times per year (see group photograph of a meeting in Carry Le Rouet in 2005). This approach enabled the identification of key scientific challenges as the need to compare and consolidate data across different configurations, between experiments and simulations, and across different research groups, ultimately inspiring the work that led to the collective GDR Midi paper.
Dynamics of a three-dimensional oil drop driven by a surface acoustic wave over topography.
Fasano M, Li Y, Diez JA … +3 more , Manor O, Cummings LJ, Kondic L
Eur Phys J E Soft Matter · 2026 Jun · PMID 42371268 · Full text
We perform three-dimensional simulations of SAW-driven spreading of silicone oil drops on flat substrates and over solid obstacles. The resulting model takes the form of a three-dimensional long-wave thin-film equation i...
We perform three-dimensional simulations of SAW-driven spreading of silicone oil drops on flat substrates and over solid obstacles. The resulting model takes the form of a three-dimensional long-wave thin-film equation incorporating capillary, gravitational, and SAW-induced acoustic stresses. A key feature of the formulation is a smooth attenuation function that localizes acoustic forcing within the bulk drop while avoiding spurious transverse discontinuities. Comparisons with results of earlier 2D formulations demonstrate qualitatively similar dynamics, albeit the additional spatial dimension permits transverse mass redistribution driven by capillarity, which leads to slower streamwise spreading and slightly lower drop apexes than predicted by 2D models. The model is applied to SAW induced dynamic wetting of flat substrates and solid obstacles and is representative of experimental geometries. Quantitative comparisons with experimental observations show good agreement for front propagation and obstacle climbing dynamics. In particular, improved agreement with the experimentally observed dependence of the liquid climbing time over obstacles on SAW amplitude is obtained when the fully three-dimensional formulation is used.
Steady and oscillatory propulsion in reactive swimming droplets.
Jain V, Sharma V, Mangal R … +1 more , Pillai DS
Soft Matter · 2026 Jun · PMID 42370937 · Publisher ↗
Chemically reactive droplets that self-propel by generating interfacial gradients offer a simple yet powerful model for studying active matter. Understanding how interfacial reactions alter surfactant behavior and drive...
Chemically reactive droplets that self-propel by generating interfacial gradients offer a simple yet powerful model for studying active matter. Understanding how interfacial reactions alter surfactant behavior and drive droplet motion is key to controlling and designing such self-propelled systems. A simplified theoretical model is developed to capture the essential mechanisms underlying this motion. While earlier models require an increase in surface tension with reaction for propulsion, the current model successfully predicts self-propulsion in systems where reaction lowers surface tension, consistent with experimental observations. A linear stability analysis is performed to identify regimes of stable static state and unstable self-propulsion, revealing both monotonic and oscillatory modes of propulsion. The transition between monotonic, oscillatory and non propulsive states is characterized by the interplay between key dimensionless parameters, including the Péclet number, relative reaction-adsorption-desorption timescales, and the fractional activity of the product surfactant. These findings advance the fundamental understanding of chemically driven active droplets and provide guiding principles for the optimal design of synthetic micro-swimmers.
Axial forces in capillary liquid bridges of polymer solutions.
Rajesh S, Tinianov RS, Park J … +1 more , Sauret A
Soft Matter · 2026 Jun · PMID 42359735 · Publisher ↗
Liquid bridges form between particles during wet mixing with binders or by condensation due to ambient humidity. The consequences of capillary bridges can be quite drastic, creating macroscopic cohesion, as seen in sandc...
Liquid bridges form between particles during wet mixing with binders or by condensation due to ambient humidity. The consequences of capillary bridges can be quite drastic, creating macroscopic cohesion, as seen in sandcastles and in the formation of particulate agglomerates. Bulk effects in cohesive particles arise from forces generated by capillary bridges, so particle-scale measurements are needed to develop predictive models. Most existing studies at the particle scale assume Newtonian liquids. Yet many binders in industry and in the environment can exhibit viscoelastic behavior. In this study, we measure the axial force generated by liquid bridges of viscoelastic polymer solutions between two spherical beads during controlled uniaxial separation. We vary the polymer concentration, separation velocity, and particle size, and track the force as the bridge thins and ruptures. At quasi-static rates, the axial force remains dominated by capillarity and is not significantly affected by polymer rheology. However, increasing the stretching rate increases the peak force through viscous dissipation and promotes the formation of a viscoelastic filament, thereby delaying rupture. The peak axial forces collapse when rescaled by a capillary number and particle size, while the effective rupture distance collapses with a Weissenberg number. These results provide a simple first-order particle-scale force law for polymeric binders.
Dual-mode pH-programmable enzymatic hydrogel system for on-demand glucose generation.
Yeatman L, Hutchinson H, Ventura N … +3 more , DeGray M, Katz E, Smutok O
Soft Matter · 2026 Jun · PMID 42359573 · Publisher ↗
We report a supramolecular enzymatic composite hydrogel system based on starch, chitosan, and Ca-crosslinked alginate, designed to investigate the coupling between mass transport and enzymatic reaction kinetics in a soft...
We report a supramolecular enzymatic composite hydrogel system based on starch, chitosan, and Ca-crosslinked alginate, designed to investigate the coupling between mass transport and enzymatic reaction kinetics in a soft hydrated polymer network. The system integrates amyloglucosidase (AMG) within a polysaccharide matrix stabilized by hydrogen bonding, electrostatic interactions, and ionic coordination, forming a mechanically robust, highly hydrated, and biocatalytically active material. The catalytic response is governed by the pronounced pH dependence of AMG, which exhibits maximal activity under acidic conditions and strong suppression at neutral to mildly alkaline pH. Two complementary control strategies are demonstrated: (i) bulk pH switching, enabling sustained but diffusion-limited enzymatic activation and glucose release from hydrogel microbeads, and (ii) electrochemically induced local pH modulation at a hydrogel-coated electrode interface, providing spatially localized and reversible control over enzymatic activity. Comparison of these two transport regimes reveals that electrochemically generated local pH gradients significantly accelerate switching kinetics relative to bulk pH triggering owing to reduced effective diffusion length scales at the hydrogel-electrode interface. These results demonstrate how supramolecular hydrogel architecture and externally imposed pH gradients jointly regulate enzymatic reaction dynamics in soft hydrated materials.
Loading iron(III)porphyrin as the gas/anion binding site into methylated β-cyclodextrin-incorporated polymer hydrogels.
Nakagami A, Nishimura SN, Koga T … +2 more , Kodera M, Kitagishi H
Soft Matter · 2026 Jun · PMID 42359569 · Publisher ↗
Per--methylated β-cyclodextrin (CD) was incorporated into an -acryloylglycinamide (NAGAm) polymer. Hydrogels of the CD polymer were obtained. FeTPPS was loaded into CD inside the hydrogels, in which binding of N/NO to Fe...
Per--methylated β-cyclodextrin (CD) was incorporated into an -acryloylglycinamide (NAGAm) polymer. Hydrogels of the CD polymer were obtained. FeTPPS was loaded into CD inside the hydrogels, in which binding of N/NO to FeTPPS was confirmed. Functions of the FeTPPS/CD supramolecular complex as a simple heme protein model were demonstrated in the hydrogels.
Disorder-induced persistent random motion and trapping of microswimmers.
Residori M, Aland S, Kurzthaler C
Soft Matter · 2026 Jun · PMID 42359501 · Publisher ↗
Microorganisms often move in confined, disordered environments, where hydrodynamic couplings can modify their transport behavior. Using extensive finite-element simulations, we investigate the dynamics of microswimmers -...
Microorganisms often move in confined, disordered environments, where hydrodynamic couplings can modify their transport behavior. Using extensive finite-element simulations, we investigate the dynamics of microswimmers - modeled as squirmers - in two-dimensional disordered porous media by resolving the full hydrodynamic interactions. We reveal that the deterministic coupling between activity, hydrodynamics, and disorder is sufficient to generate effective diffusive transport. Strong pushers and pullers become localized in the porous medium either by trapping at corners or dynamic trapping, depending on swimmer type and the obstacle packing fraction. Squirmers can escape from dynamic traps, leading to prominent "hop-and-trap'' dynamics. Strikingly, we find a pusher-puller asymmetry in the trapping probability that can be reversed by short-range swimmer-obstacle interactions, highlighting the sensitivity of transport to near-field effects.
Resolvability parameters in molecular graphs of antimalarial drugs.
Chidambaram N, Vadivel Y, R S … +1 more , Ravi V
Eur Phys J E Soft Matter · 2026 Jun · PMID 42350735 · Publisher ↗
Chemical graph theory facilitates the understanding of the complex structure of molecules. Researchers can achieve a thorough understanding of the physical science, chemical properties, and bio-organic characteristics of...
Chemical graph theory facilitates the understanding of the complex structure of molecules. Researchers can achieve a thorough understanding of the physical science, chemical properties, and bio-organic characteristics of pharmaceuticals through the calculation of resolvability and topological parameters in drug design. The resolvability constraints for graph constitute a complex domain in which the framework is structured so that each vertex (atom) or edge (bond) denotes a distinct position. This study aims to utilize molecular graph theory to identify specific graph-theoretic parameters associated with the molecular graphs of eight medications used in malaria treatment. This paper presents resolvability parameters, including metric dimension (MD) and edge metric dimension (EMD), for eight medications used in malaria treatment. We demonstrate that the resolvability parameters for the specified drugs are both bounded and constant. This property facilitates molecular identification, verifies graph isomorphism, and functions as a valuable topological descriptor in QSAR/QSPR modeling. Furthermore, it improves chemical database indexing and feature generation for machine learning, facilitating efficient structure-based analysis in drug discovery and material design.
Metal-ion induced coacervation of a short peptide under acidic conditions.
Belahouane MA, Robinson M, Grant L … +3 more , Young O, Zorn G, Caire da Silva L
Soft Matter · 2026 Jun · PMID 42347946 · Publisher ↗
Coacervates formed from short peptides have recently emerged as versatile soft materials with applications in catalysis and biomimetic systems. However, liquid-liquid phase separation of short peptides typically requires...
Coacervates formed from short peptides have recently emerged as versatile soft materials with applications in catalysis and biomimetic systems. However, liquid-liquid phase separation of short peptides typically requires charge neutralization, limiting coacervate formation under acidic conditions. Here, we show that Zn induces coacervation of a diphenylalanine methyl ester in acidic media. This results in peptide-rich, low-polarity droplets that persist for several hours before undergoing a liquid-to-solid transition into fibrous assemblies. Spectroscopic and compositional analyses reveal that Zn is enriched in the dense phase and interacts with peptide carbonyl groups while remaining partially hydrated. Computational calculations support this mechanism, showing that direct Zn to carbonyl coordination is energetically unfavorable in aqueous solution, consistent with the small carbonyl shifts observed by FTIR. Despite these weak interactions, Zn promotes coacervation under high ionic strength conditions. The addition of secondary metal ions further suppresses solidification, stabilizing coacervates for up to seven days without fiber formation. Co-metals also modulate droplet properties such as polarity and viscosity, enabling fine control over the coacervate phase. Together, these findings demonstrate that metal-peptide interactions can regulate phase behavior in minimal peptide systems at low pH and provide a strategy for designing metal-responsive coacervates.
Charles Murray van Wyk, a discreet pioneer of fibre network mechanics.
Lachuer H
Soft Matter · 2026 Jun · PMID 42347774 · Publisher ↗
In 1946, C. M. van Wyk published a seminal theoretical paper on wool mechanics, explaining why the mechanical stress applied to wool is a function of the inverse cube of its volume. In addition to becoming a classical pa...
In 1946, C. M. van Wyk published a seminal theoretical paper on wool mechanics, explaining why the mechanical stress applied to wool is a function of the inverse cube of its volume. In addition to becoming a classical paper in textile science, the paper found applications in diverse fields, ranging from electronics to cell biophysics. Despite being regularly cited for more than 80 years, this author has been forgotten by the history of science and even his full name was publicly unknown. Based on historical archives, I retrace the life of this discreet pioneer of fibre network mechanics, as well as highlighting his contribution to the wool-physics field.
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