The AFLOW Fleet for Materials Discovery

The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the deployment of new technologies, the AFLOW Fleet for computational materials design automates high-throughput first principles calculations, and provides tools for data verification and dissemination for a broad community of users. AFLOW incorporates different computational modules to robustly determine thermodynamic stability, electronic band structures, vibrational dispersions, thermo-mechanical properties and more. The AFLOW data repository is publicly accessible online at aflow.org, with more than 1.7 million materials entries and a panoply of queryable computed properties. Tools to programmatically search and process the data, as well as to perform online machine learning predictions, are also available.Comment: 14 pages, 8 figure

Donor Surfactant Protein A2 Polymorphism and Lung Transplant Survival.

Purpose Gene polymorphisms of surfactant proteins, key players in lung innate immunity, have been associated with various lung diseases. The aim of this study was to investigate the potential association between variations within the SP-A gene of the donor lung allograft and recipient post-transplant outcome. Methods Lung-Tx pts (n=192) were prospectively followed by PFTs, bronchoscopies with BAL and biopsies. Donor lungs were assayed for SP-A1 (6An) and SP-A2 (1An) gene polymorphism by using the pyrosequencing method. Unadjusted and adjusted stratified Cox survival models are reported. Results SP-A1 and SP-A2 genotype frequency and lung transplant recipient and donor characteristics as well as the cause of death are noted. Recipients were grouped per donor SP-A2 variants. Individuals that received lungs from donors with the SP-A2 1A0 (n=102) versus 1A1 variant (n=68) or SPA2 genotype 1A01A0 (n=54) versus 1A0A1 (n=38) had greater survival at one year (logrank p<0.025). No significant association was noted for SP-A1 variants. Stratified adjusted survival models for one year survival and diagnosis showed a reduced survival for 1A1 variant and the 1A01A1 genotype. Furthermore, when survival was conditional on one year survival no significance was observed, indicating that the survival difference were due to the first year's outcome associated with the 1A1 variant. Conclusion Donor lung SP-A gene polymorphisms are associated with post-transplant clinical outcome. Lungs from donors with the SP-A2 variant 1A1 had a reduced survival at one year. The observed donor genetic differences, via innate immunity relate to the post-transplant clinical outcome.PURPOSE: Gene polymorphisms of surfactant proteins, key players in lung innate immunity, have been associated with various lung diseases. The aim of this study was to investigate the potential association between variations within the SP-A gene of the donor lung allograft and recipient post-transplant outcome. METHODS: Lung-Tx pts (n=192) were prospectively followed by PFTs, bronchoscopies with BAL and biopsies. Donor lungs were assayed for SP-A1 (6An) and SP-A2 (1An) gene polymorphism by using the pyrosequencing method. Unadjusted and adjusted stratified Cox survival models are reported. RESULTS: SP-A1 and SP-A2 genotype frequency and lung transplant recipient and donor characteristics as well as the cause of death are noted. Recipients were grouped per donor SP-A2 variants. Individuals that received lungs from donors with the SP-A2 1A0 (n=102) versus 1A1 variant (n=68) or SPA2 genotype 1A01A0 (n=54) versus 1A0A1 (n=38) had greater survival at one year (logrank p<0.025). No significant association was noted for SP-A1 variants. Stratified adjusted survival models for one year survival and diagnosis showed a reduced survival for 1A1 variant and the 1A01A1 genotype. Furthermore, when survival was conditional on one year survival no significance was observed, indicating that the survival difference were due to the first year's outcome associated with the 1A1 variant. CONCLUSION: Donor lung SP-A gene polymorphisms are associated with post-transplant clinical outcome. Lungs from donors with the SP-A2 variant 1A1 had a reduced survival at one year. The observed donor genetic differences, via innate immunity relate to the post-transplant clinical outcome

The Nanostructure of Myoendothelial Junctions Contributes to Signal Rectification between Endothelial and Vascular Smooth Muscle Cells

Micro-anatomical structures in tissues have potential physiological effects. In arteries and arterioles smooth muscle cells and endothelial cells are separated by the internal elastic lamina, but the two cell layers often make contact through micro protrusions called myoendothelial junctions. Cross talk between the two cell layers is important in regulating blood pressure and flow. We have used a spatiotemporal mathematical model to investigate how the myoendothelial junctions affect the information flow between the two cell layers. The geometry of the model mimics the structure of the two cell types and the myoendothelial junction. The model is implemented as a 2D axi-symmetrical model and solved using the finite element method. We have simulated diffusion of Ca2+ and IP3 between the two cell types and we show that the micro-anatomical structure of the myoendothelial junction in itself may rectify a signal between the two cell layers. The rectification is caused by the asymmetrical structure of the myoendothelial junction. Because the head of the myoendothelial junction is separated from the cell it is attached to by a narrow neck region, a signal generated in the neighboring cell can easily drive a concentration change in the head of the myoendothelial protrusion. Subsequently the signal can be amplified in the head, and activate the entire cell. In contrast, a signal in the cell from which the myoendothelial junction originates will be attenuated and delayed in the neck region as it travels into the head of the myoendothelial junction and the neighboring cell

Refining the transit-timing and photometric analysis of TRAPPIST-1: Masses, Radii, densities, dynamics, and ephemerides

We have collected transit times for the TRAPPIST-1 system with the Spitzer Space Telescope over four years. We add to these ground-based, HST and K2 transit time measurements, and revisit an N-body dynamical analysis of the seven-planet system using our complete set of times from which we refine the mass ratios of the planets to the star. We next carry out a photodynamical analysis of the Spitzer light curves to derive the density of the host star and the planet densities. We find that all seven planets' densities may be described with a single rocky mass-radius relation which is depleted in iron relative to Earth, with Fe 21 wt% versus 32 wt% for Earth, and otherwise Earth-like in composition. Alternatively, the planets may have an Earth-like composition, but enhanced in light elements, such as a surface water layer or a core-free structure with oxidized iron in the mantle. We measure planet masses to a precision of 3-5%, equivalent to a radial-velocity (RV) precision of 2.5 cm/sec, or two orders of magnitude more precise than current RV capabilities. We find the eccentricities of the planets are very small; the orbits are extremely coplanar; and the system is stable on 10 Myr timescales. We find evidence of infrequent timing outliers which we cannot explain with an eighth planet; we instead account for the outliers using a robust likelihood function. We forecast JWST timing observations, and speculate on possible implications of the planet densities for the formation, migration and evolution of the planet system

What are the competences in information system required by managers? Curriculum development for management and public administration degrees

[EN] This paper analyzes the competences required by executives to manage information system, and consequently, the competences that must define the information system subjects in non-technical degrees, degrees, such as Public Administration or Business Management. This work reviews the literature about business managers competences on Information Technologies (IT) and compares the theory with the traditional body of knowledge about information systems taught at business schools. By analyzing the executives function, their role in the information system management, and, above, all the importance of their decisions in the effective integration of IT in business processes, this work proposes specific development in seven knowledge areas that facilitate the acquisition of these types of executive competencesDevece Carañana, CA.; Peris-Ortiz, M.; Rueda Armengot, C. (2016). What are the competences in information system required by managers? Curriculum development for management and public administration degrees. Technology, Innovation and Education. 2(10):1-9. doi:10.1186/s40660-016-0016-2S19210Bassellier G, Benbasat I (2004) Business competence of IT professionals: conceptual development and influence on IT-business partnerships. MIS Q 28(4):673–694Bassellier G, Reich BH, Benbasat I (2001) Information technology competence of business managers: a definition and research model. J Manag Inf Syst 17(4):159–182Bassellier G, Benbasat I, Reich BH (2003) The influence of business managers’ IT competence on championing IT. Inf Syst Res 14(4):317–336Bettiol M, Di Maria E, Finotto V (2012) Marketing in SMEs: the role of entrepreneurial sensemaking. Int Entrep Manag J 8(2):223–248Boyatzis RE (1982) The competent manager a model for effective performance. Wiley, New YorkBoynton AC, Zmud RW, Jacobs GC (1994) The influence of IT management practice on IT use in large organizations. MIS Q 18(3):299–318Broadbent M, Weill P (1993) Improving business and information strategy alignment: learning from the banking industry. IBM Syst J 32(1):162–179Brown CV, Magill SL (1994) Alignment of the IS functions with the enterprise: toward a model of antecedents. MIS Q 18(4):371–403Busch EA, Jarvenpaa SL, Tractinsky N, Glick WH (1991) External versus internal perspectives in determining a firm’s progressive use of information technology. Proceedings of the 12th International Conference on Information Systems, New York, 1991:239–250Camisón C (2002) On the relevance of industry, competitive scope, strategic group, size and distinctive competences construct on explaining of organizational performance. Universitat jaume I, Castellón (Working Paper 1–02,Research Group on Strategy, Knowledge Management and Organizational Learning)Castanias RP, Helfat CE (1991) Managerial resources and rents. J Manag 17:155–171Cegarra-Navarro JG, Sánchez-Vidal ME, Cegarra-Leiva D (2011) Balancing exploration and exploitation of knowledge through an unlearning context: an empirical investigation in SMEs. Manag Decis 49(7):1099–1119Chan YE, Reich BH (2007) IT alignment: what have we learned? J Inf Tech 22:297–315Chan YE, Sabherwal R, Thatcher JB (2006) Antecedents and outcomes of strategic IS alignment: an empirical investigation. IEEE Trans Eng Manag 51(3):27–47Croteau AM, Bergeron F (2001) An information technology trilogy: business strategy, technological deployment and organizational performance. J Strateg Inf Syst 10:77–99Crowston K, Myers MD (2004) Information technology and the transformation of industries: three research perspectives. J Strateg Inf Syst 13(1):5–28Dent-Micallef A, Powell T (1998) Technologies de l’information: nécessités stratégiques ou sources d’avantage concurrentiel? Une étude empirique dans le secteur de la distribution aux Etats-Unis. Rev Can Sci Adm 15(1):39–64Devece C (2013) The value of business managers’ ‘information technology’ competence. Serv Ind J 33(7/8):720–733Doll WJ, Torkzadeh G (1987) The relationship of MIS steering committee to size of firm and formalization of mis planning. Commun ACM 30(11):972–978Earl MJ (1996) The risks of outsourcing IT. Sloan Manag Rev 37(3):26–32European Commission (2015) ECTS Users’ Guide 2015. Publications Office of the European Union, Luxembourg. doi: 10.2766/87592Hambrick DC, Brandon G (1988) Executive values. In: Hambrick DC (ed) The executive effect: concepts and methods for studying top managers. JAI Press, GreenwichHambrick DC, Mason PA (1984) Upper echelons: the organization as a reflection of its top managers. Acad Manag Rev 9(2):193–206Hotho S, Champion K (2011) Small businesses in the new creative industries: innovation as a people management challenge. Manag Decis 49(1):29–54Jarvenpaa SL, Ives B (1991) Executive involment and participation in the management of IT. MIS Q 15(2):52–69Lado AA, Wilson MC (1994) Human resource systems and sustained competitive advantage: a competency-based perspective. Acad Manag Rev 19(4):699–727Lado AA, Boyd NG, Wright P (1992) A competency-based model of sustainable competitive advantage: toward a conceptual integration. J Manag 18(1):77–91Lederer AL, Mendelow AL (1988) Information systems planning: top management takes control. Bus Horiz 31(3):73–78Oh W, Pinsonneault A (2007) On the assessment of the strategic value of information technologies: conceptual and analytical approaches. MIS Q 31(2):239–265Osbaldeston M, Barham K (1992) Using management development for competitive advantage. Long Range Plan 25(6):18–24Penrose ET (1959) The theory of the growth of the firm. Basil Blackwell, OxfordReich BH, Benbasat I (1996) Measuring the linkage between business and information technology objectives. MIS Q 20(1):55–81Reich BH, Benbasat I (2000) Factors that influence the social dimension of alignment between business and information techonology objectives. MIS Q 24(1):81–113Riegner C (2007) Word of mouth on the web: the impact of web 2.0 on consumer purchase decisions. J Advert Res 47(4):436–447Rockart JF (1988) The lines takes the leadership. Sloan Manag Rev 29(4):57–64Sabherwal R, Chan YE (2001) Alignment between business and IS strategies: a study of prospectors, analyzers, and defenders. Inf Syst Res 12(1):11–33Sanchez R, Heene A, Thomas H (1996) Towards the theory and practice of competence-based competition. In: Sanchez R, Heene A, Thomas H (eds) Dynamics of competence-based competition: theory and practice in the new strategic management. Elsevier, London, pp 1–35Senge PM (1990) The fifth discipline: the age and practice of the learning organization. Century Business, LondonSiegel DS, Renko M (2012) The role of market and technological knowledge in recognizing entrepreneurial opportunities. Manag Decis 50(5):797–816Stare M, Jaklic A, Kotnik P (2006) Exploiting ICT potential in service firms in transition economies. Serv Ind J 26(3):287–302Swanson EB (1974) Management information systems: appreciation and involvement. Manag Sci 21(2):178–188Torkzadeh G, Xia W (1992) Managing telecommunications by steering committee. MIS Q 16(2):187–199Westley F, Mintzberg H (1989) Visionary leadership and strategic management. Strateg Manag J 10:17–32Yang TT, Li CR (2011) Competence exploration and exploitation in new product development: the moderating effects of environmental dynamism and competitiveness. Manag Decis 49(9):1444–147

Diastolic dysfunction and arrhythmias caused by overexpression of CaMKIIδC can be reversed by inhibition of late Na+ current

Transgenic (TG) Ca2+/calmodulin-dependent protein kinase II (CaMKII) δC mice develop systolic heart failure (HF). CaMKII regulates intracellular Ca2+ handling proteins as well as sarcolemmal Na+ channels. We hypothesized that CaMKII also contributes to diastolic dysfunction and arrhythmias via augmentation of the late Na+ current (late INa) in early HF (8-week-old TG mice). Echocardiography revealed severe diastolic dysfunction in addition to decreased systolic ejection fraction. Premature arrhythmogenic contractions (PACs) in isolated isometrically twitching papillary muscles only occurred in TG preparations (5 vs. 0, P < 0.05) which could be completely terminated when treated with the late INa inhibitor ranolazine (Ran, 5 μmol/L). Force–frequency relationships revealed significantly reduced twitch force amplitudes in TG papillary muscles. Most importantly, diastolic tension increased with raising frequencies to a greater extent in TG papillary muscles compared to WT specimen (at 10 Hz: 3.7 ± 0.4 vs. 2.5 ± 0.3 mN/mm2; P < 0.05). Addition of Ran improved diastolic dysfunction to 2.1 ± 0.2 mN/mm2 (at 10 Hz; P < 0.05) without negative inotropic effects. Mechanistically, the late INa was markedly elevated in myocytes isolated from TG mice and could be completely reversed by Ran. In conclusion, our results show for the first time that TG CaMKIIδC overexpression induces diastolic dysfunction and arrhythmogenic triggers possibly via an enhanced late INa. Inhibition of elevated late INa had beneficial effects on arrhythmias as well as diastolic function in papillary muscles from CaMKIIδC TG mice. Thus, late INa inhibition appears to be a promising option for diastolic dysfunction and arrhythmias in HF where CaMKII is found to be increased

Host Genetics and HIV-1: The Final Phase?

This is a crucial transition time for human genetics in general, and for HIV host genetics in particular. After years of equivocal results from candidate gene analyses, several genome-wide association studies have been published that looked at plasma viral load or disease progression. Results from other studies that used various large-scale approaches (siRNA screens, transcriptome or proteome analysis, comparative genomics) have also shed new light on retroviral pathogenesis. However, most of the inter-individual variability in response to HIV-1 infection remains to be explained: genome resequencing and systems biology approaches are now required to progress toward a better understanding of the complex interactions between HIV-1 and its human host

Elevated Plasma Angiopoietin-2 Levels and Primary Graft Dysfunction after Lung Transplantation

Introduction: Primary graft dysfunction (PGD) is a significant contributor to early morbidity and mortality after lung transplantation. Increased vascular permeability in the allograft has been identified as a possible mechanism leading to PGD. Angiopoiet