41 research outputs found

    A model of collaborative innovation between local government and tourism operators

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    [EN] This research proposes a framework for collaborative innovation in a public private partnership by applying techniques that combine quantitative data collection and qualitative depth. It proposes a collaborative model that looks to provide competitive advantage by improving tourist services from two perspectives: from the core of public administration, and from the private tourist sector perspective.Pons Morera, C.; Canós Darós, L.; Gil Pechuán, I. (2017). A model of collaborative innovation between local government and tourism operators. SERVICE BUSINESS. AN INTERNATIONAL JOURNAL. 1-26. doi:10.1007/s11628-017-0341-xS126Anderberg MR (1973) Cluster analysis for applications. Academic Press, New YorkAugustyn K (2000) Performance of tourism partnerships: a focus on York. Tour Manag 2:341–351Aziri B, Nedelea A (2013) Business strategies in tourism. Ecoforum 2(1):9Baglieri D, Consoli R (2009) Collaborative innovation in tourism: managing virtual communities. 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    Computed and Experimental Chemical Shift Parameters for Rigid and Flexible YAF Peptides in the Solid State

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    DFT methods were employed to compute the <sup>13</sup>C NMR chemical shift tensor (CST) parameters for crystals of YAF peptides (Tyr-Ala-Phe) with different stereochemistry for the Ala residue. Tyr-d-Ala-Phe <b>1</b> crystallizes in the <i>C</i>2 space group while Tyr- l-Ala-Phe crystallizes in either the <i>P</i>2<sub>1</sub>2<sub>1</sub>2 space group (<b>2a</b>) or the <i>P</i>6<sub>5</sub> space group (<b>2b</b>). PISEMA MAS measurements for samples with a natural abundance of <sup>1</sup>H and <sup>13</sup>C nuclei and <sup>2</sup>H QUADECHO experiments for samples with deuterium labeled aromatic rings were used to analyze the geometry and time scale of the molecular motion. At ambient temperature, the tyrosine ring of sample <b>1</b> is rigid and the phenylalanine ring undergoes a π-jump, both rings in sample <b>2a</b> are static, and both rings in sample <b>2b</b> undergo a fast regime exchange. The theoretical values of the CST were obtained for isolated molecules (IM) and clusters employing the ONIOM approach. The experimental <sup>13</sup>C δ<sub>ii</sub> parameters for all of the samples were measured via a 2D PASS sequence. Significant scatter of the computed versus the experimental <sup>13</sup>C CST parameters was observed for <b>1</b> and <b>2b,</b> while the observed correlation was very good for <b>2a</b>. In this report, we show that the quality of the <sup>13</sup>C σ<sub>ii</sub>/<sup>13</sup>C δ<sub>ii</sub> correlations, when properly interpreted, can be a source of important information about local molecular motions

    Establishing Accurate High-Resolution Crystal Structures in the Absence of Diffraction Data and Single Crystals—An NMR Approach

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    Predicting accurate crystal structures from theoretical consideration has proven to be remarkably challenging. Although significant progress has been made and numerous approaches have now been investigated, selection of the correct structure as the first choice in blind studies is still rarely achieved. Here a process is described that consistently identifies the correct structure from the myriad candidates created from typical crystal structure prediction software. This approach relies on 13C solid-state NMR data and a secondary refinement process that includes lattice fields. Four structures are considered, and in all cases the correct structure is selected as the first choice and the only statistically feasible candidate. Data from 13C chemical shift tensor principal values are found to provide better selectivity, but 13C isotropic shifts also consistently identify the correct structure. This process involves only experimental NMR data and computer-generated structures, yet the structures created appear to rival the accuracy of structures derived from single crystal diffraction methods including single crystal neutron diffraction. © 2013 American Chemical Society

    The H-Bonding Network of Acylguanidine Complexes: Combined Intermolecular 2hJH,P and 3hJN,P Scalar Couplings Provide an Insight into the Geometric Arrangement

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    The H-bonding networks of arginines and acylguanidines are crucial for many biological and pharmaceutical interactions. However, the effect of acylation of guanidines on the binding mode and the H-bond strengths has not yet been explored in solution. Therefore, the H-bonding network of a 15N labeled acylguanidine derivative in a bisphosphonate arginine receptor is investigated. The direct NMR detection of 1D, 2D, and 3D correlations caused by 2hJH,P and, for the first time in nonbiomacromolecules, 3hJN,P couplings, allows for the geometric analysis of the H-bonding network and indicates an end-on binding mode with two different POH angles. The acylguanidine adopts the same binding mode as the corresponding guanidine but forms significantly stronger H-bonds. This may explain the success of acylguanidine ligands in medicinal chemistry applications
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