708 research outputs found

    Preface Volume 58, Issue 2

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    AbstractThis issue contains revised versions of selected papers presented at the 4th International Workshop on Strategies in Automated Deduction (STRATEGIES 2001). The workshop was held in conjunction with the (first) International Joint Conference on Automated Reasoning (IJCAR 2001) in Siena, Italy, on June 18, 2001. More information on the workshop series and its subject is available here.Strategies are almost ubiquitous in automated deduction and reasoning systems, because the inference rules at the heart of such systems are typically non-deterministic in nature, and need to be complemented by another component, usually called strategy or search plan, which is responsible for the control of the inference rules. For instance, in fully automated theorem proving, the search plan selects the inference rule and the premises for the next step in the derivation, which involves prioritizing inferences rules (e.g., contraction-first search plans), heuristics to sort the database of existing formulae or to sort open subgoals, and criteria, also typically heuristic in nature, to prune the search space. Similar considerations apply to decision procedures, model building methods, rewriting engines, where the rewriting strategy selects redex and rule for the next step, and, at a higher level of abstraction, logical frameworks. In interactive systems, tactics define conditions for the application of inference rules, and in turn tacticals may control the application of tactics; it is still the control component of the proof assistant that is responsible for requesting the user to instantiate variables, or select lemmas.Not only strategies are necessary to turn a non-deterministic inference system into a mechanical procedure, but the role they play in making the procedure efficient, and capable of solving interesting problems, is no less than that played by the inference system itself. This is because most deduction paradigms (generation of consequences, subgoal-reduction, generation of instances, case analysis, enumeration) generate a very large space of choices, so that sophisticated strategies are essential to implement them efficiently.Nevertheless, only recently strategies have been studied in their own right in automated deduction. The series of workshops on “Strategies in Automated Deduction,” or STRATEGIES for short, aims at making progress towards a deeper understanding of the nature of strategies and search plans, their description, properties, and usage, especially, but not exclusively, in theorem proving and model building. It provides a common forum for researchers working on all aspects of strategies, under different terminologies and in various domains. Topics of interest are all aspects related to strategies in automated deduction, including: •theory and analysis of strategies (e.g., formal approaches to the abstract representation and comparison of strategies and their behavior, terminological foundations);•strategies in (existing) theorem proving systems (e.g., implementation of the proof search model, integration of strategies into this model, flexibility, programmability, transparency, role of the user);•meta-level features (e.g., pre-processing, compilation, lemmatization, caching, usage of semantics or domain knowledge);•strategy languages (e.g., adequacy for certain purposes, theoretical foundations, practical usefulness, comparison with other approaches, applications);•specialized strategies (e.g., for specific theories including inductive, arithmetic, decidable theories, and their combinations); and•applications and case studies in which strategies play a major rolein automated theorem provers, automated model builders, decision procedures, interactive proof assistants, proof planners, and logical frameworks, in first-order (including propositional and purely equational as special cases), modal (e.g., temporal) and higher-order logics.Based on the careful refereeing process for STRATEGIES 2001, the following papers were selected for this issue: •Mechanical Software Verification: High Level Control Aspects from a User's Perspective by Wolfgang Goerigk•A Logic for Rewriting Strategies by Richard B. Kieburtz•Termination of Rewriting with Local Strategies by Olivier Fissore, Isabelle Gnaedig and Hélène Kirchner•A Proof-Planning Framework with Explicit Abstractions Based on Indexed Formulas by Serge Autexier•A Pragmatic Approach to Reuse in Tactical Theorem Proving by Axel Schairer, Serge Autexier and Dieter HutterThe program committee of STRATEGIES 2001 consisted of Alessandro ArmandoU. Genova (Italy)Maria Paola Bonacina (co-chair)U. Iowa (USA)Gilles DowekINRIA (France) & ICASE/NASA-Langley (USA)Ruben GamboaAnythingOvernight.com, Inc., Texas (USA)Bernhard Gramlich (co-chair)TU Wien (Austria)Bernd LöchnerU. Kaiserslautern (Germany)Christophe RingeissenLORIA-INRIA Nancy (France)Regarding the refereeing process we are very grateful to the program committee and to the additional external referees. Furthermore we would like to thank Michael Mislove, Managing Editor of the ENTCS series, for his technical assistance with using the ENTCS format.November 15, 2001 Maria Paola Bonacina and Bernhard Gramlic

    From 2,3-Diazabicyclo[2.2.2]oct-2-ene to Fluorazophore-L, a membrane-bound fluorescent probe for antioxidants

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    The aim of this work was to synthesize and to establish a new fluorescent membrane probe for antioxidants by exploiting the exceptional properties of the long-lived fluorophore 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) alias Fluorazophore-P. The first step was to find an appropriate synthetic route towards a lipophilic derivative of Fluorazophore-P, namely Fluorazophore-L, that should enable an efficient and facile incorporation into model membrane systems. The water-soluble hydroxy-substituted Fluorazophore-H was chosen as a key compound and served as a versatile precursor for various members of the Fluorazophore-family, including Fluorazophore-L. For example, substantial contributions in the synthesis of fluorazophore-labeled peptides to monitor the length-dependence of end-to-end collision rates of polypeptides were done within this work: "A Fluorescence Based Method for Direct Measurement of Submicrosecond Intramolecular Contact Formation in Biopolymers: An Exploratory Study with Polypeptides", R. R. Hudgins, F. Huang, G. Gramlich, W. M. Nau, J. Am. Chem. Soc. 2002, 124, 556-564. (Appendix) In this context, the search for a mild and selective method to substitute a harsh hydrolysis step, led to a study about a photo-cleavable Fluorazophore: "A Photoactivable Fluorophore Based on Thiadiazolidinedione as Caging Group", G. Gramlich, W. M. Nau, Org. Let. 1999, 1, 603-605. (Appendix) Fluorazophore-L (Fluoazophore-L) was designed as a head-labeled palmitic acid derivative. Experiments in homogeneous solution confirmed that Fluoazophore-L preserves its photophysical properties, namely the long-lived fluorescence and the essentially diffusion-controlled reactivity towards α-tocopherol (α-Toc). Its capability to serve as a membrane probe was assessed by air/water monolayer experiments (surface pressure-area isotherms) and preliminary spectroscopic measurements. It could be shown that Fluoazophore-L partitions into monolayers of 1-palmitoyl-2-oleoyl-sn-glycero-3- phosphocholine (POPC) and that even pure Fluoazophore-L forms stable monolayers at the air-water interface thus presents a highly amphiphilic molecule: "A Long-Lived Amphiphilic Fluorescent Probe studied in POPC Air-Water Monolayer and Solution Bilayer Systems", G. Gramlich, J. Zhang, M. Winterhalter, W. M. Nau, Chem. Phys. Lipids 2001, 113, 1-9 (Appendix). The first assignment of Fluoazophore-L in model membranes was a study of its interaction with the water-soluble antioxidant vitamin C, thus examining interfacial reactivity. Singlet-excited Fluoazophore-L was used as a mimic for highly reactive lipid alkoxyl and peroxyl radicals. This work revealed an unexpected inversion of the pHdependent activity pattern, which could be ascribed to an interesting surface effect: "Increased Antioxidant Reactivity of Vitamin C at low pH in Model Membranes", G. Gramlich, J. Zhang, W. M. Nau, J. Am. Chem. Soc. 2002, 124, 11252-11253 (Appendix). Finally, the intrafacial reactivity of α-Toc in liposomes and micelles could be probed by means of Fluoazophore-L. In micelles and in membrane structures a more demanding quenching kinetics than in usual organic solvents arises. In the case of small micelles Poissonian statistics has to be applied while in liposomes a two dimensional diffusion rate limits the maximum reactivity. In this study, the "immobile" probe/quencher pair Fluoazophore-L/α-Toc was used for the first time and the validity of different quenching models was discussed. The resulting diffusion rate constants for α-Toc provide important benchmark values for antioxidant research: "Diffusion of α-Tocopherol in Membrane Models: Probing the Kinetics of Vitamin E Antioxidant Action by Fluorescence in Real Time", G. Gramlich, J. Zhang, W. M. Nau, J. Am. Chem. Soc. 2004, 126, 5482-5492 (Appendix). A global fitting routine was developed to allow appropriate data processing of fluorescence quenching in membrane models. This fitting procedure was also successfully employed in the simultaneous fitting of steady-state and time-resolved fluorescence quenching by host-guest complexation with cyclodextrins. "A Joint Structural, Kinetic, and Thermodynamic Investigation of Substituent Effects on Host- Guest Complexation of Bicyclic Azoalkanes by β-Cyclodextrin", X. Zhang, G. Gramlich, X. Wang, W. M. Nau, J. Am. Chem. Soc. 2002, 124, 254-263 (Appendix). For the quenching models used, it is essential to ensure that reaction between singletexcited fluorazophores and hydrogen donors as antioxidants occurs only by hydrogen transfer and upon contact of probe and quencher. To clarify this process experiments using spectroscopic methods were contributed to a detailed theoretical study of reaction pathways: "Fluorescence Quenching by Sequential Hydrogen, Electron, and Proton Transfer in the Proximity of a Conical Intersection", A. Sinicropi, R. Pogni, R. Basosi, M. A. Robb, G. Gramlich, W. M. Nau, M. Olivucci, Angew. Chem., Int. Ed. 2001, 40, 4185-4189 (Appendix). In summary, the result of this study was the design and synthesis of the new fluorescent membrane probe Fluorazophore-L that combines the unusual properties of DBO with a complete incorporation into model membranes. The properties of the new probe were assessed in monolayer and by fluorescence lifetime experiments. Its potency was proven by the interaction with natural antioxidants located in the proximity of membrane mimetic systems. These quenching experiments allowed a new insight into the processes involving antioxidants in microheterogeneous environments, especially an unusual inversion of the well-known reactivity pattern of ascorbic acid and the observation of the lateral diffusion of α-tocopherol along the surface of supramolecular assemblies

    Regression analysis of self-regulatory concepts to predict community college math achievement and persistence

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    Open door admissions at community colleges bring returning adults, first timers, low achievers, disabled persons, and immigrants. Passing and retention rates for remedial and non-developmental math courses can be comparatively inadequate (LAVC, 2005; CCPRDC, 2000; SBCC, 2004; Seybert & Soltz, 1992; Waycaster, 2002). Mathematics achievement historically has been a subject of concern with community colleges, universities, and primary schools (Davis, 1994; MEC, 1997; NCTM, 1989, 2000; Wang-Iverson, 1998). An important statistic of community colleges is that more than 83% of students work full or part-time (NEDRC, 2000; Phillippe & Patton, 2000). Conventional homework time estimates can range from 1-3 hours of homework for every hour of in-class instruction. Self-regulatory learning has been proposed to improve opportunity for math achievement (Bembenutty, 2005; Ironsmith et al., 2003; Jones & Byrnes, 2006; Pajares & Graham, 1999; Schunk, 1990). Seventeen research questions were made to explore the relative influences of goal setting, time planning, and time usage on mathematics achievement and persistence. Math students from 8 classes at a large, northeastern community college were administered 3 surveys asking self-regulatory questions.Results were found from descriptive statistics, frequency distributions, correlation matrices, t-tests, multiple regressions, and logistic regressions. Goal setting and time management were significant contributors in the model for predicting non-remedial students' final average. With respect to remedial students' final average, goal setting was related but all of the time planning and usage variables were not. Non-remedial students may have been more realistic about their course goals. However, non-remedial students were overly optimistic about allocating their time. No practical information regarding math student persistence beyond the first exam was found. Notable statistics from this study included: students spent about 5 to 6 hours per week on their math homework and over 80% worked at least 15 hours per week. Students worked more job hours on average than on all class homework. A possible recommendation to improve achievement is an extra class time for doing homework. Another implication is math educators, first-year workshops, and textbooks could teach the skills necessary for students to create suitable time management schedules and strategies that support students' course goals.Ed.D.Includes abstractVitaIncludes bibliographical referencesby Stephen Peter Gramlic

    Synthetic routes for hydrotris(pyrazolyl)borate complexes of rhodium(III)

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    The reaction of the alkali metal salt of several hydrotris(pyrazolyl)borate anions (Tp(3R,4R,5R)) With RhCl3. 3H(2)O in MeOH gave complexes of the type [Tp(3R,4R,5R)RhCl(2)(MeOH)] (Tp(3R,4R,5R) = Tp(Me), Tp(Me2),Tp(Me,4Me), Tp(Me2,4Cl), Tp(iPr) and Tp(iPr.4Br)). While the reaction of Na[Tp(Me2)] with [RhCl3(MeCN)(3)] in MeCN gave [Tp(Me2)RhCl(2)(Pz(Me2)H)] (18), that of Na[Tp(CF3.Me)] gave [Tp(CF3.Me)RhCl(2)(MeCN)]. The Xray crystal structure of 18 (space group P (1) over bar, a = 10.949(8), b = 11.415(8), c = 24.16(2) Angstrom; alpha = 95.40(7), beta = 91.39(7), gamma = 115.37(5)degrees; Z = 4, R = 0.032, R-w = 0.035 for 3813 observed reflections) shows that the rhodium atom has an octahedral geometry. The reaction of Na[Tp(Me,Ph)] with RhCl3. 3H(2)O or [RhCl3(MeCN)(3)] gave mer-[RhCl3(Pz(Ph,Me))(3)] while M[Tp(CF3,CF3)] (M = Na or Tl) did not react with either rhodium substrate. The complexes [Tp(3R,4R,5R)RhCl(2)(L)] (L=MeOH and MeCN) react with Cl- in CHCl3 forming the corresponding [Tp(3R,4R,5R)RhCl(3)](-) anions (Tp(3R,4R,5R) = Tp, Tp(Me), Tp(Me2), Tp(Me2,4Me), Tp(Me2,4Cl), Tp(iPr), Tp(iPr.4Br), Tp(CF3,Me)). The X-ray crystal structure of [PPh4][Tp(Me2)RhCl(3)] ([PPh4] [25]) (space group P2(1)/c, a = 16.301(1), b = 9.9830(6), c = 26.337(1) Angstrom; beta = 101.97(3)degrees; Z = 4, R=0.052, R-w = 0.060 for 4264 observed reflections) shows octahedral coordination at rhodium. A molecular modeling study using the structural data for 25 indicates that steric interactions between (a) the CF3-substituents in position 5 on the pyrazolylborate and (b) the CF3-substituents in position 3 and the other ligands present in the coordination sphere, may prevent the formation of rhodium(III) complexes with Tp(CF3,CF3)

    Preparation and X-ray crystal structures of Li-4[Hg-2(edta)(2)]center dot 8H(2)O and Ba-2[Hg-2(teta)(2)]center dot 9H(2)O (teta = N,N,N ',N '-diaminobutanetetraacetate)

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    The Hg(II) complexes of the N,N,N',N'-tetraacetate of 1,2-diaminoethane (edta) and 1,4-diaminobutane (teta) were crystallized from concentrated aqueous solutions. The first ligand gave crystals of Li-4[Hg-2(edta)(2)]. 8H(2)O. Its single crystal X-ray structure determination (triclinic space group P (1) over bar with a = 9.369(3), b = 9.354(3), c = 11.584(4) Angstrom, alpha = 67.90(2), beta = 67.50(2), gamma = 80.42(3)degrees and Z = 1) showed that each mercury(II) is mainly bound to six donor atoms of the same ligand anion. The coordinated anionic ligand is strained and leaves sufficient space for a seventh donor atom, i.e. a coordinated oxygen atom of the nearest complex ion bound with a much shorter Hg-O distance. The second ligand gave Ba-2[Hg-2(teta)(2)]. 9H(2)O (space group C2/c with a = 17.840(2), b = 15.243(2), c = 18.962(6), beta = 113.84(1)degrees and Z = 4) containing two equivalent ligand anions giving the simplest polymeric structure, i.e. a dimer. These results are in agreement with the data obtained from equilibrium studies

    Finding the Best: Mathematical Optimization Based on Product and Process Requirements

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    The challenge of finding the best solution for a given problem plays a central role in many fields and disciplines. In mathematics, best solutions can be found by formulating and solving optimization problems. An optimization problem consists of an objective function, optimization variables, and optimization constraints, all of which define the solution space. Finding the optimal solution within this space means minimizing or maximizing the objective function by finding the optimal variables of the solution. Problems, such as geometry optimization of profiles (Hess and Ulbrich 2012), process control for stringer sheet forming (Bäcker et al. 2015) and optimization of the production sequence for branched sheet metal products (Günther and Martin 2006) are solved using mathematical optimization methods (Sects. 5.2 and 5.3). A variety of mathematical optimization methods is comprised within the field of engineering design optimization (EDO) (Roy et al. 2008)

    State/event fault trees - safety analysis model for software-controlled systems

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    S.1521-1537Safety models for software-controlled systems should be intuitive, compositional and have the expressive power to model both software and hardware behaviour. Moreover, they should provide quantitative results for failure or hazard probabilities. Fault trees are an accepted and intuitive model for safety analysis, but they are incapable of expressing state dependencies or temporal order of events. We propose to combine fault trees with an explicit State/Event semantics, using a graphical notation that is similar to Statecharts. Our new model, named State/Event Fault Trees (SEFTs), subsumes both deterministic state machines suited to describe software behaviour, and Markov chains that model probabilistic failures, while keeping the visualisation of causal chains known from fault trees. We allow exponentially distributed probabilistic events, deterministic delays, and triggered events. The model provides a component concept, where components are connected by typed ports. Quantitative evaluation is achieved by translating the component models to Deterministic and Stochastic Petri Nets (DSPNs) and using an existing tool for analysis or simulation. This paper, which is an extended version of [Kaiser B, Gramlich C. State-Event-Fault-Trees - a safety analysis model for software controlled systems. Computer safety, reliability, and security. Proceedings of the 23rd international conference, SAFECOMP 2004, Potsdam, Germany, September 21st-24th. Lecture Notes in Computer Science, vol. 3219, 2004.p. 195-209], revisits the model elements and the analysis procedure and provides a small case study of a fire alarm system, completed by an outlook on our tool project ESSaRel.92Nr.1

    Fluorescence-based methods to study rapid dynamics and conformational flexibility in peptides

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    Intramolecular collision of polypeptides is the primary step in protein folding, the dynamics of which is of importance for understanding this fascinating topic. In this thesis the rapid dynamics and flexibility of several sets of peptides were experimentally investigated with a fluorescence-based method, where the long-lived, hydrophilic fluorophore, 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO), was employed, which can be selectively and efficiently quenched by tryptophan (Trp) through contact. An asparagine derivative, Fmoc-DBO, was synthesized and applied to standard solid-phase peptide synthesis to obtain DBO/Trp-labeled peptides. The end-to-end collision rates can then be directly related to the intramolecular quenching of DBO by Trp. [Hudgins, R. R.; Huang, F.; Gramlich, G.; Nau, W. M. J. Am. Chem. Soc. 2002, 124, 556-564 (Appendix I); Nau, W. M.; Huang, F.; Wang, X.; Bakirci, H.; Gramlich, G.; Marquez, C. Chimia 2003, 57, 161-167 (Appendix III); Marquez, C.; Huang, F.; Nau, W. M. IEEE Trans. Nanobiosci. 2004, 3, 39-45 (Appendix V)] This method has been further improved by establishing a dual quencher system, i.e., tyrosine (Tyr) was employed as an additional quencher, which can react with DBO upon contact but with a lower efficiency than Trp. The combination of two probe/quencher pairs with different quenching efficiency as well as the theoretical results for intermolecular diffusion allows the extrapolation of the microscopic rate constants for formation and dissociation of the end-to-end encounter complex even in the absence of diffusion-controlled quenching. [Nau, W. M.; Huang, F.; Wang, X.; Bakirci, H.; Gramlich, G.; Marquez, C. Chimia 2003, 57, 161-167 (Appendix III); Huang, F.; Hudgins, R. R.; Nau, W. M. 2004, Submitted for publication (Appendix VI)] We first applied this fluorescence-based method to measure the end-to-end collision rate constants in flexible Gly-Ser peptides with varying length. The results suggest that the behavior of real peptides deviates significantly from that of the ideal chain model and the speed limit for protein folding should be faster than that reported previously. [Hudgins, R. R.; Huang, F.; Gramlich, G.; Nau, W. M. J. Am. Chem. Soc. 2002, 124, 556-564 (Appendix I)] We also investigated the end-to-end collision rates of another series of peptides composed of different types of amino acids in the backbone but with identical length. The experimental results have led to a conformational flexibility scale for amino acids in peptides and suggested that the flexibility of peptides is mainly determined by the atoms and groups in close proximity to the backbone, while the more remote atoms and groups have a smaller effect on the peptide dynamics due to their larger conformational space. [Huang, F.; Nau, W. M. Angew. Chem. Int. Ed. 2003, 42, 2269-2272 (Appendix II); Huang, F.; Nau, W. M. Res. Chem. Intermed. 2004, submitted for publication (Appendix VII)] Further investigations on peptides derived from the N-terminal b-hairpin of ubiquitin were also carried out. The end-to-end collision rates in these peptides showed significant dependence on the secondary structure, i.e., the turn segment is much more flexible than the strand segments, which supports a previous proposal that the b-turn is the initiator for the formation of the whole b-hairpin. Activation energies for end-to-end collision of these peptides showed a good agreement with the collision rate constants, which indicates that the activation energy may also be a measure of the flexibility of peptides although it is not as sensitive as the collision rate. [Huang, F.; Hudgins, R. R.; Nau, W. M. 2004, Submitted for publication (Appendix VI)] Additionally, to get more detailed structural information of our peptides and to reveal the underlying reasons for the deviation of the experimental length dependence of end-to-end collision rates from the theoretical prediction, intramolecular fluorescence resonance energy transfer (FRET) was applied as an independent approach to investigate the dynamics in peptide chains. Two energy donor/acceptor pairs with small Förster critical radius, where either naphthalene or Trp serves as energy donor and DBO as energy acceptor, were employed. Energy transfer between naphthalene and DBO was first investigated at a very short distance, where DBO and naphthalene were separated by dimethylsiloxy. It was found that the Dexter mechanism might dominate in this system due to the close proximity of donor and acceptor, the high flexibility of the tether, and the nonviscous solvent employed. [Pischel, U.; Huang, F.; Nau, W. M. Photochem. Photobiol. Sci. 2004, 3, 305-310 (Appendix IV)] However, when naphthalene and DBO were covalently attached to the opposite ends of peptides and studied in water, control experiments in the presence of cucurbit[7]uril as an encapsulating host suggested that FRET was the dominant mechanism, which allowed us to apply the FRET technique to recover the intramolecular end-to-end distance distribution and diffusion coefficient by means of global analysis. In the investigation with naphthalene/DBO energy donor/acceptor pair, slower diffusion coefficients in shorter chains were found for the series of flexible Gly-Ser peptides, suggesting that shorter chains may exhibit a larger internal friction limiting the conformational change. Additionally, the intramolecular energy transfer efficiency have been measured with the Trp/DBO pair and the effective average end-to-end distances were calculated, which provided a lower limit for the mean end-to-end distance of peptides for the global data analysis and offered a complementary approach to interpret the end-to-end collision rates determined with the same pair but based on a collision-induced quenching mechanism. [Huang, F.; Wang, X.; Haas, E.; Nau, W. M. 2004, In preparation (Appendix VIII)] The fluorescence-based method based on contact quenching mechanism has some other potential applications. It has potential to be applied for high-throughput screening of protease activity and to investigate the helix-coil transition in peptides

    Plant-fungal interactions in hybrid zones: Ectomycorrhizal communities of willows (Salix) in an alpine glacier forefield

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    Ectomycorrhizal (EcM) fungi are essential for the establishment of woody perennial plants in the European Alps. From continental to local scales, environmental conditions and plant host characteristics can predict EcM community structure and composition. However, it is unclear whether EcM communities of congeneric host species and their hybrids are differentially structured at local scales. We aimed to i) characterize EcM communities of Salix helvetica, Salix purpurea and their hybrids and ii) elucidate the abiotic and biotic factors affecting EcM communities in hybrid zones. We analysed the EcM communities associated with willows in a glacier valley by combining molecular identification of fungi from individual ectomycorrhizas and from soil. We detected diverse EcM fungi forming non-modular and unnested networks, but we did not find significant differences in the overall EcM fungal community richness or composition among parental species and hybrids. Nevertheless, individual fungi differed regarding host preference. Our results demonstrate that in a sub-alpine hybrid zone with heterogeneous geomorphology, host genotype was not a strong predictor of overall EcM fungal community, but it influenced the occurrence of particular fungi

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