ACS polymers Au最新文献

{"title":"Synthesis of Functional Water-Soluble Polyesters Based on Citric Acid and Dimethylolpropionic Acid","authors":"Anna Kruglhuber,&nbsp;Clemens Bernhard,&nbsp;Susanne Boye,&nbsp;Markus Wierer,&nbsp;Albena Lederer,&nbsp;Clemens Schwarzinger,&nbsp;Klara M. Saller","doi":"10.1021/acspolymersau.5c00196","DOIUrl":"10.1021/acspolymersau.5c00196","url":null,"abstract":"<p>Aiming for renewable polymers with potential recyclabilityandbiodegradability, polyesters are very promising due to an increasingnumber of available biobased monomers and ester bonds that can behydrolyzed under specific conditions. Citric acid, for example, isa biobased, nontoxic, cheap, and easily available resource. Its multifunctionalityenables the synthesis of polyesters with free carboxy groups, thusproviding possibilities for further functionalization and cross-linking.Citric acid and dimethylolpropionic acid were used to synthesize water-solublepolyesters via melt polycondensation at 150 °C without the needfor potentially hazardous catalysts. The resulting polyesters displayeda significant amount of free carboxylic acid groups (8 mmol g_polyester^–1), and reasonable number-averagemolar masses up to 5200 g mol^–1. Via postsynthetical(partial) neutralization procedures using KOH, charged moieties couldbe successfully incorporated to further increase hydrophilicity. Thedegree of neutralization proved to be well controllable. This enablestunability of the final properties, as remaining free carboxy groupscan be used for further modifications. Alternative to carboxylatemoieties, the introduction of sulfonate groups promotes hydrophilicity.For this purpose, unsaturated polyesters were synthesized that containedvarying amounts of maleic anhydride as a third monomer. Postsyntheticalsulfonation was performed via the Michael addition of sodium sulfite,introducing a significant number of sulfonate groups. Neutralizationand sulfonation were performed in aqueous solution, leading to slightdecreases in molar mass due to hydrolysis. The extent of the reductionwas successfully reduced by optimizing both procedures. The synthesizedwater-soluble polyesters carry a substantial number of functionalgroups. They have high potential as precondensates for cross-linked,water-absorbing materials to be used in agriculture and biomedicine,for which biodegradability is a crucial property.</p>","PeriodicalId":72049,"journal":{"name":"ACS polymers Au","volume":"6 2","pages":"610–621"},"PeriodicalIF":6.7,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147679200","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Role of Polymer Backbone Rigidity on the Solution Properties of Bioderived Poly(styrene-co-maleic anhydride) Derivatives","authors":"Michael-Phillip Smith,&nbsp;Susanne Boye,&nbsp;Bert Klumperman,&nbsp;Albena Lederer","doi":"10.1021/acspolymersau.5c00195","DOIUrl":"10.1021/acspolymersau.5c00195","url":null,"abstract":"<p>Poly­(styrene-<em>co</em>-maleic anhydride) (SMAnh) andits hydrolyzed derivative, poly­(styrene-<em>co</em>-maleicacid) (SMA), have been widely utilized in applications such as adhesives,drug delivery systems, and hydrogels. Despite the copolymer’sversatility, there is a growing need for bioderived alternatives thatretain comparable performance while reducing environmental impact.Here, we investigate how polymer backbone rigidity governs the thermaland solution properties of two bioderived analogues of SMAnh: poly­(styrene-<em>co</em>-itaconic anhydride) (SIAnh) and poly­(indene-<em>co</em>-maleic anhydride) (IMAnh). Using asymmetrical flow field flow fractionationwith light scattering detection (AF4-LS), we present a comprehensivecomparison of how different media and protonation states affect theconformation and flexibility of the corresponding hydrolyzed copolymersSMA, poly­(styrene-<em>co</em>-itaconic acid) (SIA), and poly­(indene-<em>co</em>-maleic acid) (IMA), thereby revealing how their chemicalnature dictates their structural response in solution. Data from AF4-LS,size exclusion chromatography with light scattering (SEC-LS), andthermal analysis highlight how subtle changes in monomer substitution(itaconic, indene vs styrene/maleic) alter backbone rigidity. It wasdetermined that SIA is the most flexible copolymer derivative, SMAexhibits intermediate rigidity, and IMA is the most rigid. Each copolymersubstitution pattern results in a distinct copolymer coil conformationin solution and ionization behavior. Collectively, these data indicatethat the bioderived SIAnh and IMAnh are viable alternatives to SMAnh,but with distinct rigidity-dependent properties, which may resultin slightly different performance in applications.</p>","PeriodicalId":72049,"journal":{"name":"ACS polymers Au","volume":"6 2","pages":"599–609"},"PeriodicalIF":6.7,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147679249","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Composition-Encoded Control of Amphiphilicity and Nanoscale Rigidity in Poly(isobutyl cyanoacrylate)/Poly(butylene oxide)-stat-polyglycidol Nanospheres and Nanoellipsoids","authors":"Hiba Khélifa,&nbsp;Nicolas Illy,&nbsp;Véronique Bennevault,&nbsp;Cécile Huin,&nbsp;Guillaume Tresset,&nbsp;Jean-Michel Guigner,&nbsp;Frédéric Foucher,&nbsp;Philippe Guégan,&nbsp;Kawthar Bouchemal","doi":"10.1021/acspolymersau.6c00014","DOIUrl":"10.1021/acspolymersau.6c00014","url":null,"abstract":"<p>Tuning the interfacial hydrophobicity and morphologyof polymericnanomaterials remains a central challenge for controlling their structural,mechanical, and biological properties. Here, we introduce poly­(isobutylcyanoacrylate)/(poly­(butylene oxide)-<em>stat</em>-polyglycidol)(PIBCA/(PBO-<em>stat</em>-PG)) nanospheres (NSs) and nanoellipsoids(NEs) as a chemically defined platform for decoupling hydrophobicbalance, internal architecture, and morphology within a single system.Statistical copolymers with variable butylene oxide (BO) and glycidol(G) content provide precise modulation of amphiphilicity while maintainingwater solubility and stability under in situ polymerization conditions.Across the BO:G gradient, multimodal analyses (TEM, cryo-TEM, DLS,AFM, SAXS, SLS, and ITC) reveal a continuous transition from hydrated,deformable G-rich NSs to compact, lamellar BO-rich structures withreduced hydration and enhanced rigidity. SAXS and AFM jointly establishthat BO-induced hydrophobic interactions drive internal densificationand structural ordering. Mechanical stretching of embedded NSs yieldedNEs with modest aspect ratios (1.6–1.9), compared with previousreports on PIBCA/chitosan NEs. ITC experiments showed a correlationbetween the aspect ratio and the strength of interaction between PVAand the copolymers. The combined results demonstrate that copolymerarchitecture alone can encode interfacial structure and mechanicalresponse without altering size or charge. This work establishes PIBCA/(PBO-<em>stat</em>-PG) as a predictive, composition-tunable model forprobing how nanoscale amphiphilicity and rigidity govern morphologicalstability and mechanical behavior in polymeric nanomaterials.</p>","PeriodicalId":72049,"journal":{"name":"ACS polymers Au","volume":"6 2","pages":"659–673"},"PeriodicalIF":6.7,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147678908","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Introduction of Self-Healing and Recyclable Properties into Functionalized Polyisoprene Rubber via Thiol–Ene Reaction","authors":"Yan-Sin Huang,&nbsp;Livy Laysandra,&nbsp;Yu-Cheng Chiu","doi":"10.1021/acspolymersau.6c00009","DOIUrl":"10.1021/acspolymersau.6c00009","url":null,"abstract":"<p>Covalently cross-linked rubbers face persistent sustainabilitychallenges due to their irreversible networks hindering recycling,while polarity mismatch complicates the incorporation of additionalself-healing materials into vulcanization-free cis-1,4-polyisoprene(PI). To advance the sustainable development of functionalized PIwith additional new features while promoting the elasticity and mechanicalproperties, our group proposes a straightforward one-step free radical-mediatedthiol–ene reaction using <span>l</span>-cysteine (LC) as a biodegradablecompound that bears three main functional groups consisting of thiol,carboxylic acid, and amine. The thiol group is covalently attachedto the PI double bonds via free radical thiol–ene chemistry,while the carboxylic acid and amine groups facilitate noncovalentcross-linking through dynamic hydrogen bonds. As the LC content increases,the functionalized PI-LC-X (with <em>X</em> = 10, 30, and50 denoting the percentage of LC units attached to the PI double bonds)exhibits a synergistic enhancement in the mechanical strength andelasticity. Among them, PI-LC-30 represents the optimal performancein self-healing ability, achieving 100% recovery of toughness at roomtemperature along with excellent recyclability through acid hydrolysis.This outstanding behavior is attributed to the well-controlled idealradical thiol–ene reaction (anti-Markovnikov addition), whichprevents unwanted chain extension or interchain cross-linking andpreserves the linear structure of PI. Maintaining this structuralintegrity is vital for recyclability, as acid hydrolysis selectivelydisrupts the reversible hydrogen bonds while keeping the covalentthioether linkages intact, enabling the regeneration of PI-LC-X filmswith properties closely matching the original material. This strategyeffectively addresses polarity mismatch and recyclability challenges,offering a sustainable pathway for functionalizing diene rubbers.</p>","PeriodicalId":72049,"journal":{"name":"ACS polymers Au","volume":"6 2","pages":"645–658"},"PeriodicalIF":6.7,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147679159","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Poly(ethylene furanoate) (PEF): Advances in Synthesis, Properties, Recycling, Applications, and Future Challenges","authors":"Purabi Bhagabati,&nbsp;Laura Cahill,&nbsp;Urbain N. Ndagano,&nbsp;Graham Reid,&nbsp;Meabh Kennedy,&nbsp;Ciara Tobin,&nbsp;Emma Nolan,&nbsp;Dylan Doherty,&nbsp;Susan M. Kelleher","doi":"10.1021/acspolymersau.5c00189","DOIUrl":"10.1021/acspolymersau.5c00189","url":null,"abstract":"<p>The increasing concern over plastic pollution mostlydue to extensiveuse of petroleum-based poly­(ethylene terephthalate) (PET) has intensifiedthe search for sustainable biobased alternatives. Poly­(ethylene furanoate)(PEF), a fully biobased polyester derived from renewable feedstocks,has emerged as one of the most promising candidates. With superiorgas-barrier performance, strong mechanical properties, and the potentialfor lower carbon emissions, PEF has attracted significant attentionas a viable material to replace PET in several applications. Thisperspective presents an up-to-date and comprehensive overview of scientificand technological developments in PEF, tracing progress from its earlydiscovery to its current industrial relevance. Particular emphasisis placed on the chemistry of PEF synthesis, including recent advancesin greener pathways, as well as the structure–property relationshipsthat refer to its superior thermal, mechanical, and barrier propertiescompared to PET. Performance characteristics arising from chemicalstructure and molecular modifications are also discussed. The reviewfurther examines the present landscape of PEF recycling, coveringmechanical, chemical, and emerging enzymatic methods and integratesfindings from recent life cycle assessment and techno-economic analysisstudies to evaluate its environmental and economic viability. Industrialapplications and associated challenges are explored, with a focuson packaging, where PEF’s barrier and mechanical advantagesoffer clear benefits over PET and multilayer systems. The paper concludesby outlining key research gaps that must be addressed to enable scalable,circular, and industrial deployment of the PEF.</p>","PeriodicalId":72049,"journal":{"name":"ACS polymers Au","volume":"6 2","pages":"535–564"},"PeriodicalIF":6.7,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147679243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Gradient Copolymers: A Complex Comonomer Incorporation Reality behind the Perfect Ideal","authors":"Robert Conka,&nbsp;Yoshi W. Marien,&nbsp;Kevin M. Van Geem,&nbsp;Paul H. M. Van Steenberge,&nbsp;Richard Hoogenboom,&nbsp;Dagmar R. D’hooge","doi":"10.1021/acspolymersau.5c00147","DOIUrl":"10.1021/acspolymersau.5c00147","url":null,"abstract":"<p>Gradient copolymers,which feature a gradual transition in monomercomposition along the polymer backbone, uniquely combine tunable materialproperties with inherent stochasticity at the molecular level, bridgingthe structure–property landscape between block and random copolymers.Their broad glass transition temperature range, self-assembly potential,and amphiphilic behavior, if they consist of hydrophilic and hydrophobiccomonomer units, enable applications in damping materials, drug delivery,and cosmetics. Moreover, they are interesting potential substitutesfor block copolymers based on their much simpler and cheaper productionprocess. However, gradient copolymers are not as simple as often presumedbecause they emerge from less trivial monomer inclusion probabilityprofiles that are determined by monomer reactivity ratios and/or feedingprofiles. As a result, gradient copolymers exhibit significant compositionalheterogeneity, even under idealized conditions (fast chain initiation;no side reactions; and no diffusional limitations). This perspectivehighlights the critical importance of compositional control and structuralevaluation in gradient (tapered) copolymer synthesis, highlightingthe relevance of calculating a set of structural deviation (SD) metricsusing coupled matrix-based Monte Carlo (CMMC) simulations to assessstructural quality. In parallel to experimental protocol developmentand design, SD metrics such as the average SD (⟨SD⟩),SD standard deviation (σ_SD), SD skewness (<span>⁠<span></span><math><msub><mi>μ̃</mi><mrow><mn>3</mn><mo>,</mo><mrow><mi>S</mi><mi>D</mi></mrow></mrow></msub></math>⁠</span>), and coefficient of variation (CV_SD) can be used to assess whether improved synthesis protocolsare worthwhile or not. For a given synthesis recipe, a simultaneousSD evaluation with respect to block, gradient, block–gradient,and block–gradient–block targets is recommended basedon a framework calibrated on the individual chain level. This facilitatesthe identification of the application scope of both exploratory andsystematic research on gradient copolymer synthesis approaches.</p>","PeriodicalId":72049,"journal":{"name":"ACS polymers Au","volume":"6 2","pages":"506–519"},"PeriodicalIF":6.7,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147678893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Architectural Tuning of Redox-Responsive Copolymer Hydrogels: Fast Gelation, Self-Healing, and Superior Mechanics via Block vs Random Networks","authors":"Dhayanithi Senthilkumar,&nbsp;Yun-Jie Liao,&nbsp;Shr-Shiang Weng,&nbsp;Chih-Yu Kuo","doi":"10.1021/acspolymersau.5c00166","DOIUrl":"10.1021/acspolymersau.5c00166","url":null,"abstract":"<p>Stimulus-responsivehydrogels have emerged as promising candidatesfor next-generation biomedical materials, yet the direct influenceof copolymer architecture on their gelation kinetics, mechanical performance,and adaptive properties remains underexplored. Here, we systematicallycompare random (poly­(HEMA-<em>co</em>-NIPAM)) and block (poly­(HEMA-<em>b</em>-NIPAM)) copolymer architectures, synthesized via RAFTpolymerization and cross-linked with disulfide-containing DTPA, toengineer redox-responsive hydrogels. Notably, random copolymer hydrogelsachieve ultrafast gelation within 30 s and display superior elasticity,with a fracture strain of 295.9% at 40 wt % solid content-substantiallyhigher than the 99.0% observed in block copolymer hydrogels. Thermalanalysis reveals that random copolymer hydrogels exhibit a maximumdegradation temperature of 380 °C, surpassing the 340 °Cof block counterparts, while DSC shows a higher glass transition temperature(135 °C vs 125 °C). SEM imaging further demonstrates thatrandom hydrogels possess uniform, interconnected pores (∼20–25μm), whereas block architectures yield irregular and largerpores (∼35–40 μm). All hydrogels display robustself-healing and reversible gel–sol–gel transitionsupon redox cycling, attributable to dynamic disulfide linkages. Theseresults underscore the pivotal role of macromolecular architecturein tuning hydrogel performance, and establish random copolymer networksas promising platforms for smart wound dressings and responsive drugdelivery.</p>","PeriodicalId":72049,"journal":{"name":"ACS polymers Au","volume":"6 2","pages":"575–586"},"PeriodicalIF":6.7,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147678886","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Polymerization-Inhibited Twisted Intramolecular Charge Transfer for Strong Molecular Aggregate Emission","authors":"Suiying Ye,&nbsp;Carolina Söll,&nbsp;Wanqing Cao,&nbsp;Benjamin Choiselat,&nbsp;Ramsha Khan,&nbsp;Tero-Petri Ruoko,&nbsp;Yinyin Bao","doi":"10.1021/acspolymersau.5c00123","DOIUrl":"10.1021/acspolymersau.5c00123","url":null,"abstract":"<p>Molecular fluorophoresexhibiting intramolecular charge transfer(ICT) processes are of great interest across diverse fields, as engineeringelectron donor or acceptor groups enables control over fluorescenceintensity and emission color. However, the fluorescence quantum yieldis often decreased by the formation of twisted intramolecular chargetransfer (TICT) states. Conventional strategies for reducing TICTeffects typically require toxic, expensive reagents and complex syntheses.Here, we present a simple and robust approach that leverages electron-rich,rigid polymer chains to suppress the TICT of naphthalimide-based fluorophores,achieving strong molecular emission in aggregate and solid states.The polymerization-inhibited TICT strategy imparts strong aggregation-inducedemission (AIE) behavior in the resulting oligomers and polymers, regardlessof the inherent AIE activity of the fluorophore, yielding solid-statephotoluminescence quantum yields of up to 0.80. Moreover, the TICTinhibition upon aggregation was indicated simultaneously by the significantblue shift of the emission wavelength as well as by the increasedfluorescence lifetime. This work establishes a cost-efficient andversatile methodology for developing highly emissive materials withpotential in optoelectronics, such as luminescent solar concentratorsand waveguides. We anticipate expanding this approach to a wider rangeof TICT dyes beyond naphthalimide derivatives.</p>","PeriodicalId":72049,"journal":{"name":"ACS polymers Au","volume":"6 2","pages":"565–574"},"PeriodicalIF":6.7,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147382090","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Half-Titanocenes Bearing Unsymmetric Imidazolin-2-iminato Ligand that Exhibits Efficient Cyclic Olefin Incorporation in Ethylene Copolymerization","authors":"Ketsanee Jantawan,&nbsp;Lucie Groth,&nbsp;René Frank,&nbsp;Kanchana Chatchaipaiboon,&nbsp;Matthias Tamm,&nbsp;Kotohiro Nomura","doi":"10.1021/acspolymersau.5c00207","DOIUrl":"10.1021/acspolymersau.5c00207","url":null,"abstract":"<p>Cyclic olefin copolymers (COCs) are promising amorphousmaterialswith high transparency and thermal resistance, and the design of efficientcatalysts, which enable the preparation of copolymers with high cyclicolefin contents remains highly desirable. A half-titanocene catalystcontaining an unsymmetric imidazolin-2-iminato ligand (L), CpTiCl₂(L) [L = 1-<em>N</em>-adamantyl-3-<em>N</em>-mesityl-(CHN)₂C=N] (Im^Ad,MesN), demonstratessuperior catalytic activity and more efficient cyclic olefin incorporationthan related titanium complex catalysts, such as TiCl₃(L),L₂TiCl₂, and previously reported half-titanocenecatalysts bearing symmetric imidazolin-2-iminato ligands in the ethylene(E) copolymerization with norbornene (NBE) and tetracyclododecene(TCD) in the presence of a methylaluminoxane (MAO) cocatalyst. Inparticular, the catalytic activity of CpTiCl₂(L) increasesat elevated temperatures (80 °C), affording high molar mass COCswith high glass transition temperatures (<em>T</em>_g = 230–290 °C, TCD content = 45–54 mol %) withuniform compositions, which cannot be achieved by the reported catalystsin the copolymerization.</p>","PeriodicalId":72049,"journal":{"name":"ACS polymers Au","volume":"6 2","pages":"622–633"},"PeriodicalIF":6.7,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147679021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identifying Polymers that Bind or Reject Proteins with Machine Learning: Handling Categorical Features within a GPR Model","authors":"Ramindu De Silva,&nbsp;Wei Ge,&nbsp;Carolin Bapp,&nbsp;Ahmed Z. Mustafa,&nbsp;Robert Chapman,&nbsp;Yanan Fan,&nbsp;Scott A. Sisson,&nbsp;Martina H. Stenzel","doi":"10.1021/acspolymersau.5c00177","DOIUrl":"10.1021/acspolymersau.5c00177","url":null,"abstract":"<p>Understanding the interaction between polymers and proteinsisof interest for researchers in medicine, biology, food science, andwater treatment, among other fields. The goal may be to create stronginteractions with enzymes to improve their catalytic stability, whilein nanomedicine and biomedical engineering, the focus is often onreducing protein adsorption on polymer surfaces. Researchers havedeveloped libraries of polymers with various monomer combinationsand tested their binding to different proteins to better understandthese interactions. In this work, we aimed to identify the polymerwith the highest or lowest binding affinity to all proteins, respectively,using Gaussian Process Regression (GPR). However, incorporating categoricalfeatures such as the type of monomer has not been widely applied inGPR. Here we compare a range of process models, which were coinedMultiplicative kernel, Additive kernel, Easy to interpret GaussianProcess model (EzGP), Latent Variable Gaussian Processes (LVGP), andthe Latent Map Gaussian Processes (LMGP) by their developers. TheLVGP model was found to perform best on the polymer–proteindata set, where the output for binding strength was given by Försterresonance energy transfer (FRET), which can be used to help generatelarge data sets for machine learning (ML). The polymer that had thehighest affinity to glucose oxidase (GOx), uricase (Uri), casein (Cas),trypsin (Trp), carbonic anhydrase (CAn) and bovine serum albumin (BSA)carried positive charges as well as hydrophobic benzyl groups. Negativelycharged monomers dominated the polymer that rejected the most proteinsintermixed with some cationic units, reminiscent of zwitterionic polymers.</p>","PeriodicalId":72049,"journal":{"name":"ACS polymers Au","volume":"6 2","pages":"587–598"},"PeriodicalIF":6.7,"publicationDate":"2026-04-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147679129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}