The role of distances in the World Trade Web

In the economic literature, geographic distances are considered fundamental factors to be included in any theoretical model whose aim is the quantification of the trade between countries. Quantitatively, distances enter into the so-called gravity models that successfully predict the weight of non-zero trade flows. However, it has been recently shown that gravity models fail to reproduce the binary topology of the World Trade Web. In this paper a different approach is presented: the formalism of exponential random graphs is used and the distances are treated as constraints, to be imposed on a previously chosen ensemble of graphs. Then, the information encoded in the geographical distances is used to explain the binary structure of the World Trade Web, by testing it on the degree-degree correlations and the reciprocity structure. This leads to the definition of a novel null model that combines spatial and non-spatial effects. The effectiveness of spatial constraints is compared to that of nonspatial ones by means of the Akaike Information Criterion and the Bayesian Information Criterion. Even if it is commonly believed that the World Trade Web is strongly dependent on the distances, what emerges from our analysis is that distances do not play a crucial role in shaping the World Trade Web binary structure and that the information encoded into the reciprocity is far more useful in explaining the observed patterns.Comment: Preprint, accepted for SITIS 2012 (http://www.sitis-conf.org/). Final version to be published by IEEE Computer Society as conference proceeding

Integrating urban metabolism and life cycle assessment to analyse urban sustainability

In recent decades, the close correlation between urban development and the concept of sustainability has become increasingly evident and important. This is demonstrated by European Union policies concerning EU cities and the United Nations 2030 Agenda for Sustainable Development, including sustainable development goal (SDG) 11: Sustainable cities and communities. In the context of increasing urbanization, it is essential to find innovative methods to manage urban living systems and to establish a standard method for assessing the environmental performance of cities and their infrastructures. A unified and complete methodology for assessing policies for urban sustainability that takes into consideration urban complexity is currently lacking. In this paper, we integrate the Urban Metabolism and Lice Cycle Assessment approach to assess urban sustainability by developing a multi-dimensional measure framework applied to cities. Our aim is to provide a holistic view of the city and unveiling the interconnections among a set of urban dimensions identified by means of an approach based on complex systems science and complex networks. We also propose a specific survey to investigate the city in a multi-dimensional perspective and suggest key indicators based on network centrality measures for investigating and comparing the interconnections among a set of urban dimensions specifically identified (e.g. energy, material, transport). Finally, a case study based on Beijing is considered to show potential applications

Complex Networks and Symmetry I: A Review

In this review we establish various connections between complex networks and symmetry. While special types of symmetries (e.g., automorphisms) are studied in detail within discrete mathematics for particular classes of deterministic graphs, the analysis of more general symmetries in real complex networks is far less developed. We argue that real networks, as any entity characterized by imperfections or errors, necessarily require a stochastic notion of invariance. We therefore propose a definition of stochastic symmetry based on graph ensembles and use it to review the main results of network theory from an unusual perspective. The results discussed here and in a companion paper show that stochastic symmetry highlights the most informative topological properties of real networks, even in noisy situations unaccessible to exact techniques.Comment: Final accepted versio

Spatial effects in real networks: measures, null models, and applications

Spatially embedded networks are shaped by a combination of purely topological (space-independent) and space-dependent formation rules. While it is quite easy to artificially generate networks where the relative importance of these two factors can be varied arbitrarily, it is much more difficult to disentangle these two architectural effects in real networks. Here we propose a solution to the problem by introducing global and local measures of spatial effects that, through a comparison with adequate null models, effectively filter out the spurious contribution of non-spatial constraints. Our filtering allows us to consistently compare different embedded networks or different historical snapshots of the same network. As a challenging application we analyse the World Trade Web, whose topology is expected to depend on geographic distances but is also strongly determined by non-spatial constraints (degree sequence or GDP). Remarkably, we are able to detect weak but significant spatial effects both locally and globally in the network, showing that our method succeeds in retrieving spatial information even when non-spatial factors dominate. We finally relate our results to the economic literature on gravity models and trade globalization

Complex Networks and Symmetry II: Reciprocity and Evolution of World Trade

We exploit the symmetry concepts developed in the companion review of this article to introduce a stochastic version of link reversal symmetry, which leads to an improved understanding of the reciprocity of directed networks. We apply our formalism to the international trade network and show that a strong embedding in economic space determines particular symmetries of the network, while the observed evolution of reciprocity is consistent with a symmetry breaking taking place in production space. Our results show that networks can be strongly affected by symmetry-breaking phenomena occurring in embedding spaces, and that stochastic network symmetries can successfully suggest, or rule out, possible underlying mechanisms.Comment: Final accepted versio

Effects Of The Protein Environment On The Spectral Properties Of Tryptophan Radicals In Pseudomonas Aeruginosa Azurin

Many biological electron-transfer reactions involve short-lived tryptophan radicals as key reactive intermediates. While these species are difficult to investigate, the recent photogeneration of a long-lived neutral tryptophan radical in two Pseudomonas aeruginosa azurin mutants (Az48W and ReAz108W) made it possible to characterize the electronic, vibrational, and magnetic properties of such species and their sensitivity to the molecular environment. Indeed, in Az48W the radical is embedded in the hydrophobic core while, in ReAz108W it is solvent-exposed. Here we use density functional theory and multiconfigurational perturbation theory to construct quantum-mechanics/molecular-mechanics models of Az48W* and ReAz108W* capable of reproducing specific features of their observed UV-vis, resonance Raman, and electron paramagnetic resonance spectra. The results show that the models can correctly replicate the spectral changes imposed by the two contrasting hydrophobic and hydrophilic environments. Most importantly, the same models can be employed to disentangle the molecular-level interactions responsible for such changes. It is found that the control of the hydrogen bonding between the tryptophan radical and a single specific surface water molecule in ReAz108W\u27 represents an effective means of spectral modulation. Similarly, a specific electrostatic interaction between the radical moiety and a Val residue is found to control the Az48W* excitation energy. These modulations appear to be mediated by the increase in nitrogen negative charge (and consequent increase in hydrogen bonding) of the spectroscopic D-2 state with respect to the D-0 state of the chromophore. Finally, the same protein models are used to predict the relaxed Az481Ar* and ReAz108W* D-2 structures, showing that the effect of the environment on the corresponding fluorescence maxima must parallel that of Do absorption spectra

Modeling The Fluorescence Of Protein-embedded Tryptophans With Ab Initio Multiconfigurational Quantum Chemistry: The Limiting Cases Of Parvalbumin And Monellin

We show that a quantum-mechanics/molecular-mechanics strategy based on ab initio (i.e., first principle) multiconfigurational perturbation theory can reproduce the spectral properties of a tryptophan residue embedded in the contrasting hydrophobic and hydrophilic environments of parvalbumin and monellin, respectively. We show that the observed absorption and emission energies can be reproduced with a less than 3 kcal mol(-1) error. The analysis of the computed emission energies based on a protein disassembly scheme and protein electrostatic potential mapping allows for a detailed understanding of the factors modulating the tryptophan emission. It is shown that for rnonellin, where the tryptophan is exposed to the solvent, the fluorescence wavelength is controlled not only by the distribution of the point charges of the protein-solvent environment but also by specific hydrogen bonds and, most important, by the environment-induced change in chromophore structure. In contrast, in parvalbumin, where the chromophore is embedded in the protein core, the structure and emission maxima are the same as those of an isolated 3-methylindole fluorophore. Consistently, we find that in parvalbumin the solvation does not change significantly the computed emission energy