TY - JOUR A1 - Zunkovic, Bojan A1 - Prosen, Tomaz T1 - Explicit solution of the Lindblad equation for nearly isotropic boundary driven XY spin 1/2 chain N2 - Explicit solution for the two-point correlation function in a non-equilibrium steady state of a nearly isotropic boundary driven open XY spin 1/2 chain in the Lindblad formulation is provided. A non-equilibrium quantum phase transition from exponentially decaying correlations to long range order is discussed analytically. In the regime of long range order a new phenomenon of correlation resonances is reported, where the correlation response of the system is unusually high for certain discrete values of the external bulk parameter, e.g. the magnetic field. Y1 - 2010 UR - http://iopscience.iop.org/1742-5468/ U6 - https://doi.org/10.1088/1742-5468/2010/08/P08016 SN - 1742-5468 ER - TY - JOUR A1 - Zuo, Guangzheng A1 - Shoaee, Safa A1 - Kemerink, Martijn A1 - Neher, Dieter T1 - General rules for the impact of energetic disorder and mobility on nongeminate recombination in phase-separated organic solar cells JF - Physical review applied N2 - State-of-the-art organic solar cells exhibit power conversion efficiencies of 18% and above. These devices benefit from the suppression of free charge recombination with regard to the Langevin limit of charge encounter in a homogeneous medium. It is recognized that the main cause of suppressed free charge recombination is the reformation and resplitting of charge-transfer (CT) states at the interface between donor and acceptor domains. Here, we use kinetic Monte Carlo simulations to understand the interplay between free charge motion and recombination in an energetically disordered phase-separated donor-acceptor blend. We identify conditions for encounter-dominated and resplitting-dominated recombination. In the former regime, recombination is proportional to mobility for all parameters tested and only slightly reduced with respect to the Langevin limit. In contrast, mobility is not the decisive parameter that determines the nongeminate recombination coefficient, k(2), in the latter case, where k2 is a sole function of the morphology, CT and charge-separated (CS) energetics, and CT-state decay properties. Our simulations also show that free charge encounter in the phase-separated disordered blend is determined by the average mobility of all carriers, while CT reformation and resplitting involves mostly states near the transport energy. Therefore, charge encounter is more affected by increased disorder than the resplitting of the CT state. As a consequence, for a given mobility, larger energetic disorder, in combination with a higher hopping rate, is preferred. These findings have implications for the understanding of suppressed recombination in solar cells with nonfullerene acceptors, which are known to exhibit lower energetic disorder than that of fullerenes. Y1 - 2021 U6 - https://doi.org/10.1103/PhysRevApplied.16.034027 SN - 2331-7019 VL - 16 IS - 3 PB - American Physical Society CY - College Park ER - TY - JOUR A1 - Zuo, Zhili A1 - Gandhi, Neha S. A1 - Arndt, Katja Maren A1 - Mancera, Ricardo L. T1 - Free energy calculations of the interactions of c-Jun-based synthetic peptides with the c-Fos protein JF - Biopolymers N2 - The c-Fosc-Jun complex forms the activator protein 1 transcription factor, a therapeutic target in the treatment of cancer. Various synthetic peptides have been designed to try to selectively disrupt the interaction between c-Fos and c-Jun at its leucine zipper domain. To evaluate the binding affinity between these synthetic peptides and c-Fos, polarizable and nonpolarizable molecular dynamics (MD) simulations were conducted, and the resulting conformations were analyzed using the molecular mechanics generalized Born surface area (MM/GBSA) method to compute free energies of binding. In contrast to empirical and semiempirical approaches, the estimation of free energies of binding using a combination of MD simulations and the MM/GBSA approach takes into account dynamical properties such as conformational changes, as well as solvation effects and hydrophobic and hydrophilic interactions. The predicted binding affinities of the series of c-Jun-based peptides targeting the c-Fos peptide show good correlation with experimental melting temperatures. This provides the basis for the rational design of peptides based on internal, van der Waals, and electrostatic interactions. KW - free energy of binding KW - coiled-coil KW - molecular dynamics KW - MM KW - GBSA KW - leucine zipper Y1 - 2012 U6 - https://doi.org/10.1002/bip.22099 SN - 0006-3525 VL - 97 IS - 11 SP - 899 EP - 909 PB - Wiley-Blackwell CY - Hoboken ER - TY - THES A1 - Zupok, Arkadiusz T1 - The psbB-operon is a major locus for plastome-genome incompatibility in Oenothera Y1 - 2015 ER - TY - JOUR A1 - Zupok, Arkadiusz A1 - Górka, Michał Jakub A1 - Siemiatkowska, Beata A1 - Skirycz, Aleksandra A1 - Leimkühler, Silke T1 - Iron-Dependent Regulation of Molybdenum Cofactor Biosynthesis Genes in Escherichia coli JF - Journal of bacteriology N2 - Molybdenum cofactor (Moco) biosynthesis is a complex process that involves the coordinated function of several proteins. In recent years it has become obvious that the availability of iron plays an important role in the biosynthesis of Moco. First, the MoaA protein binds two (4Fe-4S] clusters per monomer. Second, the expression of the moaABCDE and moeAB operons is regulated by FNR, which senses the availability of oxygen via a functional NFe-4S) cluster. Finally, the conversion of cyclic pyranopterin monophosphate to molybdopterin requires the availability of the L-cysteine desulfurase IscS, which is a shared protein with a main role in the assembly of Fe-S clusters. In this report, we investigated the transcriptional regulation of the moaABCDE operon by focusing on its dependence on cellular iron availability. While the abundance of selected molybdoenzymes is largely decreased under iron-limiting conditions, our data show that the regulation of the moaABCDE operon at the level of transcription is only marginally influenced by the availability of iron. Nevertheless, intracellular levels of Moco were decreased under iron-limiting conditions, likely based on an inactive MoaA protein in addition to lower levels of the L-cysteine desulfurase IscS, which simultaneously reduces the sulfur availability for Moco production. IMPORTANCE FNR is a very important transcriptional factor that represents the master switch for the expression of target genes in response to anaerobiosis. Among the FNR-regulated operons in Escherichia coli is the moaABCDE operon, involved in Moco biosynthesis. Molybdoenzymes have essential roles in eukaryotic and prokaryotic organisms. In bacteria, molybdoenzymes are crucial for anaerobic respiration using alternative electron acceptors. This work investigates the connection of iron availability to the biosynthesis of Moco and the production of active molybdoenzymes. KW - Escherichia coli KW - FNR KW - iron regulation KW - iron-sulfur cluster KW - anaerobic respiration KW - molybdenum cofactor Y1 - 2019 U6 - https://doi.org/10.1128/JB.00382-19 SN - 0021-9193 SN - 1098-5530 VL - 201 IS - 17 PB - American Society for Microbiology CY - Washington ER - TY - JOUR A1 - Zupok, Arkadiusz A1 - Iobbi-Nivol, Chantal A1 - Mejean, Vincent A1 - Leimkühler, Silke T1 - The regulation of Moco biosynthesis and molybdoenzyme gene expression by molybdenum and iron in bacteria JF - Metallomics : integrated biometal science N2 - Bacterial molybdoenzymes are key enzymes involved in the global sulphur, nitrogen and carbon cycles. These enzymes require the insertion of the molybdenum cofactor (Moco) into their active sites and are able to catalyse a large range of redox-reactions. Escherichia coli harbours nineteen different molybdoenzymes that require a tight regulation of their synthesis according to substrate availability, oxygen availability and the cellular concentration of molybdenum and iron. The synthesis and assembly of active molybdoenzymes are regulated at the level of transcription of the structural genes and of translation in addition to the genes involved in Moco biosynthesis. The action of global transcriptional regulators like FNR, NarXL/QP, Fur and ArcA and their roles on the expression of these genes is described in detail. In this review we focus on what is known about the molybdenum- and iron-dependent regulation of molybdoenzyme and Moco biosynthesis genes in the model organism E. coli. The gene regulation in E. coli is compared to two other well studied model organisms Rhodobacter capsulatus and Shewanella oneidensis. Y1 - 2019 U6 - https://doi.org/10.1039/c9mt00186g SN - 1756-5901 SN - 1756-591X VL - 11 IS - 10 SP - 1602 EP - 1624 PB - Royal Society of Chemistry CY - Cambridge ER - TY - JOUR A1 - Zuppinger-Dingley, D. A1 - Schmid, Bernhard A1 - Chen, Y. A1 - Brandl, H. A1 - van der Heijden, M. G. A. A1 - Joshi, Jasmin Radha T1 - In their native range, invasive plants are held in check by negative soil-feedbacks JF - Ecosphere : the magazine of the International Ecology University N2 - The ability of some plant species to dominate communities in new biogeographical ranges has been attributed to an innate higher competitive ability and release from co-evolved specialist enemies. Specifically, invasive success in the new range might be explained by release from biotic negative soil-feedbacks, which control potentially dominant species in their native range. To test this hypothesis, we grew individuals from sixteen phylogenetically paired European grassland species that became either invasive or naturalized in new ranges, in either sterilized soil or in sterilized soil with unsterilized soil inoculum from their native home range. We found that although the native members of invasive species generally performed better than those of naturalized species, these native members of invasive species also responded more negatively to native soil inoculum than did the native members of naturalized species. This supports our hypothesis that potentially invasive species in their native range are held in check by negative soil-feedbacks. However, contrary to expectation, negative soil-feedbacks in potentially invasive species were not much increased by interspecific competition. There was no significant variation among families between invasive and naturalized species regarding their feedback response (negative vs. neutral). Therefore, we conclude that the observed negative soil feedbacks in potentially invasive species may be quite widespread in European families of typical grassland species. KW - biotic interactions KW - enemy release KW - invasive species KW - native range KW - naturalized species KW - plant invasions KW - plant-soil feedbacks KW - soil inoculation KW - soil sterilization Y1 - 2011 U6 - https://doi.org/10.1890/ES11-00061.1 SN - 2150-8925 VL - 2 IS - 5 PB - Wiley CY - Washington ER - TY - JOUR A1 - Zurell, Damaris A1 - Berger, Uta A1 - Cabral, Juliano Sarmento A1 - Jeltsch, Florian A1 - Meynard, Christine N. A1 - Muenkemueller, Tamara A1 - Nehrbass, Nana A1 - Pagel, Jörn A1 - Reineking, Bjoern A1 - Schroeder, Boris A1 - Grimm, Volker T1 - The virtual ecologist approach : simulating data and observers N2 - Ecologists carry a well-stocked toolbox with a great variety of sampling methods, statistical analyses and modelling tools, and new methods are constantly appearing. Evaluation and optimisation of these methods is crucial to guide methodological choices. Simulating error-free data or taking high-quality data to qualify methods is common practice. Here, we emphasise the methodology of the 'virtual ecologist' (VE) approach where simulated data and observer models are used to mimic real species and how they are 'virtually' observed. This virtual data is then subjected to statistical analyses and modelling, and the results are evaluated against the 'true' simulated data. The VE approach is an intuitive and powerful evaluation framework that allows a quality assessment of sampling protocols, analyses and modelling tools. It works under controlled conditions as well as under consideration of confounding factors such as animal movement and biased observer behaviour. In this review, we promote the approach as a rigorous research tool, and demonstrate its capabilities and practical relevance. We explore past uses of VE in different ecological research fields, where it mainly has been used to test and improve sampling regimes as well as for testing and comparing models, for example species distribution models. We discuss its benefits as well as potential limitations, and provide some practical considerations for designing VE studies. Finally, research fields are identified for which the approach could be useful in the future. We conclude that VE could foster the integration of theoretical and empirical work and stimulate work that goes far beyond sampling methods, leading to new questions, theories, and better mechanistic understanding of ecological systems. Y1 - 2010 UR - http://www3.interscience.wiley.com/cgi-bin/issn?DESCRIPTOR=PRINTISSN&VALUE=0030-1299 U6 - https://doi.org/10.1111/j.1600-0706.2009.18284.x SN - 0030-1299 ER - TY - JOUR A1 - Zurell, Damaris A1 - Eggers, Ute A1 - Kaatz, Michael A1 - Rotics, Shay A1 - Sapir, Nir A1 - Wikelski, Martin A1 - Nathan, Ran A1 - Jeltsch, Florian T1 - Individual-based modelling of resource competition to predict density-dependent population dynamics: a case study with white storks JF - Oikos N2 - Density regulation influences population dynamics through its effects on demographic rates and consequently constitutes a key mechanism explaining the response of organisms to environmental changes. Yet, it is difficult to establish the exact form of density dependence from empirical data. Here, we developed an individual-based model to explore how resource limitation and behavioural processes determine the spatial structure of white stork Ciconia ciconia populations and regulate reproductive rates. We found that the form of density dependence differed considerably between landscapes with the same overall resource availability and between home range selection strategies, highlighting the importance of fine-scale resource distribution in interaction with behaviour. In accordance with theories of density dependence, breeding output generally decreased with density but this effect was highly variable and strongly affected by optimal foraging strategy, resource detection probability and colonial behaviour. Moreover, our results uncovered an overlooked consequence of density dependence by showing that high early nestling mortality in storks, assumed to be the outcome of harsh weather, may actually result from density dependent effects on food provision. Our findings emphasize that accounting for interactive effects of individual behaviour and local environmental factors is crucial for understanding density-dependent processes within spatially structured populations. Enhanced understanding of the ways animal populations are regulated in general, and how habitat conditions and behaviour may dictate spatial population structure and demographic rates is critically needed for predicting the dynamics of populations, communities and ecosystems under changing environmental conditions. Y1 - 2015 U6 - https://doi.org/10.1111/oik.01294 SN - 0030-1299 SN - 1600-0706 VL - 124 IS - 3 SP - 319 EP - 330 PB - Wiley-Blackwell CY - Hoboken ER - TY - GEN A1 - Zurell, Damaris A1 - Elith, Jane A1 - Schröder-Esselbach, Boris T1 - Predicting to new environments tools for visualizing model behaviour and impacts on mapped distributions T2 - Diversity & distributions : a journal of biological invasions and biodiversity N2 - Data limitations can lead to unrealistic fits of predictive species distribution models (SDMs) and spurious extrapolation to novel environments. Here, we want to draw attention to novel combinations of environmental predictors that are within the sampled range of individual predictors but are nevertheless outside the sample space. These tend to be overlooked when visualizing model behaviour. They may be a cause of differing model transferability and environmental change predictions between methods, a problem described in some studies but generally not well understood. We here use a simple simulated data example to illustrate the problem and provide new and complementary visualization techniques to explore model behaviour and predictions to novel environments. We then apply these in a more complex real-world example. Our results underscore the necessity of scrutinizing model fits, ecological theory and environmental novelty. KW - Environmental niche KW - extrapolation KW - inflated response curves KW - novel environment KW - sampling space KW - species distribution models Y1 - 2012 U6 - https://doi.org/10.1111/j.1472-4642.2012.00887.x SN - 1366-9516 VL - 18 IS - 6 SP - 628 EP - 634 PB - Wiley-Blackwell CY - Hoboken ER -