75 research outputs found
Fructose metabolism in Chromohalobacter salexigens: interplay between the Embden–Meyerhof–Parnas and Entner–Doudoroff pathways
Background
The halophilic bacterium Chromohalobacter salexigens metabolizes glucose exclusively through the Entner–Doudoroff (ED) pathway, an adaptation which results in inefficient growth, with significant carbon overflow, especially at low salinity. Preliminary analysis of C. salexigens genome suggests that fructose metabolism could proceed through the Entner–Doudoroff and Embden–Meyerhof–Parnas (EMP) pathways. In order to thrive at high salinity, this bacterium relies on the biosynthesis and accumulation of ectoines as major compatible solutes. This metabolic pathway imposes a high metabolic burden due to the consumption of a relevant proportion of cellular resources, including both energy molecules (NADPH and ATP) and carbon building blocks. Therefore, the existence of more than one glycolytic pathway with different stoichiometries may be an advantage for C. salexigens. The aim of this work is to experimentally characterize the metabolism of fructose in C. salexigens.
Results
Fructose metabolism was analyzed using in silico genome analysis, RT-PCR, isotopic labeling, and genetic approaches. During growth on fructose as the sole carbon source, carbon overflow was not observed in a wide range of salt concentrations, and higher biomass yields were reached. We unveiled the initial steps of the two pathways for fructose incorporation and their links to central metabolism. While glucose is metabolized exclusively through the Entner–Doudoroff (ED) pathway, fructose is also partially metabolized by the Embden–Meyerhof–Parnas (EMP) route. Tracking isotopic label from [1-13C] fructose to ectoines revealed that 81% and 19% of the fructose were metabolized through ED and EMP-like routes, respectively. Activities of enzymes from both routes were demonstrated in vitro by 31P-NMR. Genes encoding predicted fructokinase and 1-phosphofructokinase were cloned and the activities of their protein products were confirmed. Importantly, the protein encoded by csal1534 gene functions as fructose bisphosphatase, although it had been annotated previously as pyrophosphate-dependent phosphofructokinase. The gluconeogenic rather than glycolytic role of this enzyme in vivo is in agreement with the lack of 6-phosphofructokinase activity previously described.
Conclusions
Overall, this study shows that C. salexigens possesses a greater metabolic flexibility for fructose catabolism, the ED and EMP pathways contributing to a fine balancing of energy and biosynthetic demands and, subsequently, to a more efficient metabolism.University of Murcia and University of Seville was supported by projects: BIO2015-63949-R, BIO2014-54411-C2-1-REuropa MINECO/FEDER RTI2018-094393-B-C21Fundación Séneca (Grant no. 19236/PI/14
Li abundances in F stars: planets, rotation and galactic evolution
We find that hot jupiter host stars within the T range
5900-6300K show lower Li abundances, by 0.14 dex, than stars without detected
planets. This offset has a significance at the level 7, pointing to a
stronger effect of planet formation on Li abundances when the planets are more
massive and migrate close to the star. However, we also find that the average v
\textit{sin}i of (a fraction of) stars with hot jupiters is higher on average
than for single stars in the same T region, suggesting that
rotationally-induced mixing (and not the presence of planets) might be the
cause for a greater depletion of Li. We confirm that the mass-metallicity
dependence of the Li dip is extended towards [Fe/H] 0.4 dex (beginning
at [Fe/H] -0.4 dex for our stars) and that probably reflects the
mass-metallicity correlation of stars of the same T on the Main
Sequence. We find that for the youngest stars ( 1.5 Gyr) around the Li dip,
the depletion of Li increases with v \textit{sin}i values, as proposed by
rotationally-induced depletion models. This suggests that the Li dip consists
of fast rotators at young ages whereas the most Li-depleted old stars show
lower rotation rates (probably caused by the spin-down during their long
lifes). We have also explored the Li evolution with [Fe/H] taking advantage of
the metal-rich stars included in our sample. We find that Li abundance reaches
its maximum around solar metallicity but decreases in the most metal-rich
stars, as predicted by some models of Li Galactic production.Comment: 10 pages, accepted to A&
Mosaicism of alpha-synuclein gene rearrangements: Report of two unrelated cases of early-onset parkinsonism
Dear Sir,
In genetics, the term ‘mosaicism’ describes the situation in which groups of cells have a
different genetic composition to other cells in an organism. Somatic gene rearrangements
due to multiplication or deletion of genes (copy number variation) and/or sections of
chromosomes can lead to mosaicism.
The presence of multiple copies of the alpha-synuclein gene (SNCA) is known to be
associated with Parkinson’s disease (PD) and the severity of symptoms increases with the
number of copies of the gene [1]. While the features of PD associated with duplication of
SNCA are usually (but not always) typical of the condition [2–3], patients with triplicate
copies have atypical features, including rapidly evolving symptoms, severe cognitive
impairment, limited response to levodopa, more severe symptoms of dementia and more..
Bulk and surface switching in Mn-Fe-based Prussian Blue Analogues
Many Prussian Blue Analogues are known to show a thermally induced phase
transition close to room temperature and a reversible, photo-induced phase
transition at low temperatures. This work reports on magnetic measurements,
X-ray photoemission and Raman spectroscopy on a particular class of these
molecular heterobimetallic systems, specifically on
Rb0.81Mn[Fe(CN)6]0.95_1.24H2O, Rb0.97Mn[Fe(CN)6]0.98_1.03H2O and
Rb0.70Cu0.22Mn0.78[Fe(CN)6]0.86_2.05H2O, to investigate these transition
phenomena both in the bulk of the material and at the sample surface. Results
indicate a high degree of charge transfer in the bulk, while a substantially
reduced conversion is found at the sample surface, even in case of a near
perfect (Rb:Mn:Fe=1:1:1) stoichiometry. Thus, the intrinsic incompleteness of
the charge transfer transition in these materials is found to be primarily due
to surface reconstruction. Substitution of a large fraction of charge transfer
active Mn ions by charge transfer inactive Cu ions leads to a proportional
conversion reduction with respect to the maximum conversion that is still
stoichiometrically possible and shows the charge transfer capability of metal
centers to be quite robust upon inclusion of a neighboring impurity.
Additionally, a 532 nm photo-induced metastable state, reminiscent of the high
temperature Fe(III)Mn(II) ground state, is found at temperatures 50-100 K. The
efficiency of photo-excitation to the metastable state is found to be maximized
around 90 K. The photo-induced state is observed to relax to the low
temperature Fe(II)Mn(III) ground state at a temperature of approximately 123 K.Comment: 12 pages, 8 figure
Bases moleculars de la cistinúria
Els cDNA identificats actualment de transportadors d'aminoàcids en mamífers poden ser agrupats en quatre famílies. Una d'aquestes famílies la componen les proteïnes rBAT i la cadena pesada (hc) de l'antigen de superfície de membrana anomenat 4F2. Els RNA que codifiquen aquestes dues proteïnes indueixen activitat d'un sistema de transport d'aminoàcids tipus b (rBAT) i un altre de tipus y+L (4F2hc) en oocits de Xenopus laevis. Ambdós transportadors tenen un mecanisme de bescanvi obligatori d'aminoàcids que, en el cas de rBAT, pot acumular, per aquest mecanisme de transport actiu terciari , substrats a través de la membrana plasmàtica fins a 30-50 vegades en l'oòcit de Xenopus . Sorprenentment, tant rBAT com 4F2hc no són suficientment hidrofòbics i no semblen proteïnes formadores de porus en membranes. Això ha suggerit la hipòtesi que rBAT i 4F2hc són subunitats o moduladors dels corresponents transportadors. És significatiu que taut per a rBAT com per a 4F2hc s'ha suggerit o demostrat, respectivament , la seva associació amb subunitats lleugeres d'aproximadament 40 kD en una estructura de tipus heterodimèric
The Role of Native Language and the Fundamental Design of the Auditory System in Detecting Rhythm Changes
Accepted December 13, 2018Purpose: We investigated whether rhythm discrimination
is mainly driven by the native language of the listener or
by the fundamental design of the human auditory system
and universal cognitive mechanisms shared by all people
irrespective of rhythmic patterns in their native language.
Method: In multiple experiments, we asked participants to
listen to 2 continuous acoustic sequences and to determine
whether their rhythms were the same or different (AX
discrimination). Participants were native speakers of
4 languages with different rhythmic properties (Spanish,
French, English, and German) to understand whether the
predominant rhythmic patterns of a native language affect
sensitivity, bias, and reaction time in detecting rhythmic
changes in linguistic (Experiment 2) and in nonlinguistic
(Experiments 1 and 2) acoustic sequences. We examined
sensitivity and bias measures, as well as reaction times.
We also computed Bayes factors in order to assess the
effect of native language.
Results: All listeners performed better (i.e., responded
faster and manifested higher sensitivity and accuracy)
when detecting the presence or absence of a rhythm
change when the 1st stimulus in an AX test pair exhibited
regular rhythm (i.e., a syllable-timed rhythmic pattern)
than when the 1st stimulus exhibited irregular rhythm (i.e.,
stress-timed rhythmic pattern). This result pattern was
observed both on linguistic and nonlinguistic stimuli
and was not modulated by the native language of the
participant.
Conclusion: We conclude that rhythm change detection is
a fundamental function of a processing system that relies
on general auditory mechanisms and is not modulated by
linguistic experience.The authors acknowledge support from Spanish Ministry of Economy and Competitiveness Grant PSI2017-82563-P (awarded to A. G. S.), the “Severo Ochoa” Programme for Centres/Units of Excellence in R&D Grant SEV-2015-490 (BCBL), and the Basque Foundation for Science Grant IKERBASQUE (awarded to A. G. S. and M. O.). D. M. G. was supported by Grant PIA/Basal FB0003 from the Chilean Research Council. L. P. was supported by the Spanish Ministry of Economy and Competitiveness via Juan de la Cierva fellowship
Determinación del nivel de antropización de humedales como criterio para la planificación ecológica de la cuenca del lago Budi, IX Región de La Araucanía, Chile
The level of human impact on the wetlands of the Lago Budi Basin was established, as a function of the degree of alteration to the basin and the degree of alteration to the wetlands. The former was evaluated on the basis of a spatial analysis of the fragility and stability of the hydrographical basin. The latter through a modified impact model, with a panel of experts who evaluated the fulfilment of the wetlands' function and their state. Four principal types of wetlands were recognized: estuarine, meadow, waterside and marshy. It was found that 98% of the total surface presents a high degree of alteration, as determined by its instability and fragility. Farm use was weighted as the principal agent of alteration of the wetlands' functions, with 61% of this showing alteration in the maximum degree. This evaluation makes it possible to differentiate areas and generate base criteria for the conservation of wetlands in the basin.Se determinó el nivel de antropización de los humedales de la cuenca del Budi, en función del grado de alteración de cuencas y el grado de alteración de humedales. El primero, evaluado a partir del análisis espacial de la fragilidad y estabilidad de la hoya hidrográfica. El segundo, a través de un modelo de impacto modificado, con panel de expertos que valoró el cumplimiento de funciones de humedales y su estado. Se reconocieron principalmente 4 tipos de humedales: estuarino, palustre, ribereño y de marisma. Por otro lado, el 98% de la superficie total presenta altos grados de alteración, determinados por su inestabilidad y fragilidad. El uso agrícola fue ponderado como el principal agente de alteración de las funciones de los humedales, presentándose un 61% de estos en categoría de máxima alteración. La evaluación realizada permite discriminar áreas y generar criterios de base para la conservación de humedales en la cuenca
Estimating a threshold price for CO2 emissions of buildings to improve their energy performance level. Case study of a new Spanish home
Energy consumption in homes produces CO2. In many countries, building regulations are being set to enable energy efficiency performance levels to be issued. In Spain, there is a regulated procedure to certify the energy performance of buildings according to their CO2 emissions. Consequently, some software tools have been design to simulate buildings and to obtain their energy consumption and CO2 emissions. In this paper the investment, maintenance and energy consumption costs are calculated for different energy performance levels and for various climatic zones, in a single-family home. According to the results, more energy efficient buildings imply higher construction and maintenance costs, which are not compensated by lower energy costs. Therefore, under current conditions, economic criteria do not support the improvement of the energy efficiency of a dwelling. Among the possible measures to promote energy efficiency, a price on CO2 emissions is to be suggested, including the social cost in the analysis. For this purpose, the cost-optimal methodology is used. In different scenarios for the discount rate y energy prices, various prices for CO2 are obtained, depending on the climatic zone and energy performance level.Ruá Aguilar, MJ.; Guadalajara Olmeda, MN. (2015). Estimating a threshold price for CO2 emissions of buildings to improve their energy performance level. Case study of a new Spanish home. Energy Efficiency. 8(2):183-203. doi:10.1007/s12053-014-9286-2S18320382AICIA. (2009). Escala de calificación energética. Edificios de nueva construcción. Madrid: Instituto para la Diversificación y Ahorro de la Energía, Ministerio de Industria, Turismo y Comercio.Al-Homoud, M. S. (2005). Performance characteristics and practical applications of common building thermal insulation materials. Building and Environment, 40(3), 353–360.Amecke, H. (2012). The impact of energy performances certificates: a survey of German home owners. Energy Policy, 46, 4–14.Andaloro, A., Salomone, R., Ioppolo, G., & Andaloro, L. (2010). Energy certification of buildings: a comparative analysis of progress towards implementation in European countries. Energy Policy, 38(10), 5840–5866.Annunziata, E., Frey, M., & Rizzi, F. (2013). Towards nearly zero-energy buildings: the state-of-art of national regulations in Europe. Energy, 57, 125–133. doi: 10.1016/j.energy.2012.11.049 .Audenaert, A., De Boeck, L., & Roelants, K. (2010). Economic analysis of the profitability of energy-saving architectural measures for the achievement of the EPBD-standard. Energy, 35(7), 2965–2971.Bertrán, A. (2009). Las mediciones en las obras adaptadas al CTE (4th ed.). Granada: Editorial Jorge Loring S.I.Brathal, D., & Langemo, M. (2004). Facilities management: a guide for total workplace design and management. Grand Forks: Knight Printing.Brown, D. W. (1996). Facility maintenance: the manager’s practical guide and handbook. New York: AMACOM American Management Association. New York, NY 10019.Concerted Action EPBD (2008). Implementation of the energy performance of buildings directive. Country reports 2008. Brussels: Directorate General for Energy and Transport, European Commission (available at www.epbd.ca.eu and www.buildup.eu ).Concerted Action EPBD (2011). Implementing the energy performance of buildings directive. Country reports 2011. Brussels: European Union (available at www.epbd.ca.eu and www.buildup.eu ).Davies, H., & Wyatt, D. (2004). Appropriate use or method for durability and service life prediction. Building Research and Information, 32(6), 552–553.Dresner, S., & Ekins, P. (2006). Economic instruments to improve UK home energy efficiency without negative social impacts. Fiscal Studies, 27(1), 47–74.Drury, C. (2008). Management and cost accounting, 7th ed. London.Eurostat European Comission, Instituto de Diversificación y Ahorro de Energía (IDAE), Ministerio de Industria, Energía y Turismo (2011). Proyecto SECH-SPAHOUSEC. Análisis del consumo energético del sector residencial en España. Informe Final. Madrid.Fraunhofer Institute for Systems and Innovation Research ISI (Germany) (2012). Financing the energy efficient transformation of the building sector in the EU. Lessons from the ODYSSEE-MURE project.Garrido, N., Almecija, J. C., Folch, C., Martínez, I. (2011). Certificación energética de edificios. Grupo de Estudios de Energía para la Sostenibilidad (CEES). Cátedra Unesco Sostenibilidad, Universitat Politècnica de Catalunya. (Available at: upcommons.upc.edu/e-prints/bitstream/2117/11820/1/GAS Natural_090406.pdf).Gómez, J. M., & Esteban, M. A. (2010). Sostenibilidad en la edificación. Comparación de dos tipologías constructivas. Rendimiento de los recursos. Ingeniería de Edificación Universitat Politècnica de Catalunya. (Available at: upcommons.upc.edu/pfc/bitstream/2099.1/…/1/PFG_Completo.pdf).Gram-Hanssen, K., Bartiaux, F., Michael Jensen, O., & Cantaert, M. (2007). Do homeowners use energy labels? A comparison between Denmark and Belgium. Energy Policy, 35(5), 2879–2888.Institut de Tecnologia de la Construcció de Catalunya (ITEC) (1991a). Manual de uso y conservación de la vivienda. COAAT Principado de Asturias. Simancas Ediciones S.A. Valladolid.Institut de Tecnologia de la Construcció de Catalunya (ITEC). (1991b). Manteniment de l’edifici. Fitxes (1st ed.). Badalona: Gràfiques Pacífic.Institut de Tecnologia de la Construcció de Catalunya (ITEC). (1991c). Manteniment instal.lacions. Fitxes (1st ed.). Badalona: Gràfiques Pacífic.Institut de Tecnologia de la Construcció de Catalunya (ITEC). (1991d). Manteniment urbanització. Fitxes (1st ed.). Badalona: Gràfiques Pacífic.Institut de Tecnologia de la Construcció de Catalunya (ITEC). (1994). L’actualitat i el cost del manteniment en edificis d’habitatge. Guia pràctic (1st ed.). Barcelona: Gama S.L. Servicios editoriales.Institut de Tecnologia de la Construcció de Catalunya (ITEC). (1996). Ús i manteniment de l’habitatge. Quadern de l’usuari (1st ed.). Zaragoza: Gràfiques Cometa.Institut de Tecnologia de la Construcció de Catalunya (ITEC) (1997). La vivienda: Manual de uso y mantenimient, COAAT de Cantabria. 1ª ed.Institut de Tecnologia de la Construcció de Catalunya (ITEC) (1999). La vivienda: Manual de uso y mantenimiento, COAAT Principado de Asturias. 2ª ed. Simancas Edicionas S.A. Valladolid.Instituto de Diversificación y Ahorro de Energía (IDAE), Ministerio de Industria, Turismo y Comercio (MITYC) (2010). Guía Técnica: Condiciones climáticas exteriores de proyecto, (available at: http://www.minetur.gob.es/energia/desarrollo/eficienciaenergetica/rite/reconocidos/reconocidos/condicionesclimaticas.pdf ).Instituto Eduardo Torroja de Ciencias de la Construcción (IETCC) (2010). Catálogo de Elementos Constructivos del Código Técnico, versión CAT-EC-v06.3-MARZO10. Madrid.Jáber-López, J. T., Valencia-Salazar, I., Peñalvo-López, E., Álvarez-Bel, C., Rivera-López, R., Merino-Hernández, E. (2011). Are energy certification tools for buildings effective? A Spanish case study, Proceedings of the 2011 3rd International Youth Conference on Energetics. Leiria, July 7–9.Johnstone, I. M. (2001a). Energy and mass flows of housing: a model and example. Building and Environment, 36, 27–41.Johnstone, I. M. (2001b). Energy and mass flows of housing: estimating mortality. Building and Environment, 36, 43–51.Kaiser, H. H. (2001). The facilities audit. A process for improving facilities conditions. Arlington: Kirby Lithographic. APPA. The Association of Higher Education Facilities Officers.Kjaerbye, V. H. (2008). Does energy label on residential housing cause energy savings? AKF, Danish Institute of Governmental Research.La Roche, P. (2010). Calculating green house emissions for houses: analysis of the performance of several carbon counting tools in different climates. Informes de la Construcción, 62(517), 61–80.Larsen, B. M., & Nebakken, R. (1997). Norwegian emissions of CO2 1987–1994. Environmental and Resource Economics, 9, 275–290.Laustsen, J. (2008). Energy efficiency requirements in building codes, energy efficiency policies for new buildings. Paris: International Energy Agency information paper.Linares, P., & Labandeira, X. (2010). Energy efficiency: economics and policy. Journal of Economic Surveys, 24(3), 573–592.Liska, R. W. (2000). Means facilities maintenance standards. Kingston: R.S. Means Company, Inc. Construction Publishers & Consultants.Majcen, D., Itard, H., & Visscher, H. (2013). Theoretical vs. actual energy consumption of labelled dwellings in the Netherlands: discrepancies and policy implications. Energy Policy, 54, 125–136.Mercader, M. P., Olivares, M., & Ramírez de Arellano, A. (2012). Modelo de cuantificación del consumo energético en edificación. Informes de la Construcción, 62(308), 567–582.Ministry of Development of Spain. Directorate for Architecture, Housing and Planning. Report on cost optimal calculations and comparison with the current and future energy performance requirements of buildings in Spain. Version 1.1, 7th June 2013.Pérez-Lombard, L., Ortiz, J., & González, R. (2009). A review of benmarching, rating and labelling concepts within the framework of building energy certification schemes. Energy and Buildings, 41(3), 272–278.Piper, J. E. (1995). Handbook of facility management: tools and techniques, formulas and tables. Upper Saddle River: Prentice Hall Inc.Popescu, D., Bienert, S., Schützenhofer, C., & Boazu, R. (2012). Impact of energy efficiency measures on the economic value of buildings. Applied Energy, 89(1), 454–463.Ramírez de Arellano, A. (2004). Presupuestación de obras. 3ª ed. Universidad de Sevilla. Secretariado de Publicaciones. Colección Manuales Universitarios, 37.Rodríguez-González, A. B., Vinagre-Díaz, J. J., Caañamo, A. J., & Wilby, M. R. (2011). Energy and buildings, 43(4), 980–987.Ruá, M. J., & Guadalajara, N. (2013). Application of compromise programming to a semi-detached housing development in order to balance economic and environmental criteria. Journal of the Operational Research Society, 64, 459–468.Ruá, M. J., & Guadalajara, N. (2014). Using the building energy rating software for mathematically modelling operation costs in a simulated home. International Journal of Computer Mathematics. doi: 10.1080/00207160.2014.892588 .Ruá, M. J., & López-Mesa, B. (2012). Certificación energética de edificios en España y sus implicaciones económicas. Informes de la Construcción, 64(527), 307–318.Rudbeck, C. (2002). Service life of building envelope components: making it operational in economical assessment. Construction and Building Materials, 16(2), 83–89.Ruiz, M. C., & Romero, E. (2011). Energy saving in the conventional design of a Spanish house using thermal simulation. Energy and Building, 43(11), 3226–3235.Sanstad, A. H., Blumstein, C., & Stoff, S. E. (1995). How high are option values in energy-efficiency investments? Energy Policy, 23(9), 739–743.Sumner, J., Bird, L., Smith, H. (2009). Carbon taxes: a review of experience and policy design consideration. Technical Report NREL/TP-6A2-47312. National Renewable Energy Laboratory. US Department of Energy.Tuominen, P., Forsström, J., & Honkatukia, J. (2013). Economic effects of energy efficiency improvements in the Finnish building stock. Energy Policy, 52, 181–189.Ucar, A., & Balo, F. (2009). Effect of fuel type on the optimum thickness of selected insulation materials for the four different climatic regions of Turkey. Applied Energy, 86(5), 730–736.Universidad Politécnica De Madrid. Departamento de Construcción y Vías Rurales (2009). Evaluación de los costes constructivos y consumos energéticos derivados de la calificación energética de viviendas. Precost&E. Fase1.Uzsilaityte, L., & Martinaitis, V. (2010). Search for optimal solution of public building renovation in terms of life cycle. Journal of Environmental Engineering and Landscape Management, 18(2), 102–110.Verbruggen, A. (2012). Financial appraisal of efficiency investments: why the good may be the worst enemy of the best. Energy Efficiency, 5, 571–582
Chronicle of an early demise, surname extinction in the fifteenth and the seventeenth centuries
This is the Author’s Original Manuscript of an article published by Taylor & Francis in Historical Methods: A Journal of Quantitative and Interdisciplinary History on 2018, available online: http://www.tandfonline.com/10.1080/01615440.2018.1462747It has been amply demonstrated that individuals' reproductive capability is the key explanatory phenomenon for understanding onomastic disappearance during the early modern period. This article analyzes the evolution and consequences of surname extinction in a specific population: Catalonia in the sixteenth and seventeenth centuries. In this article two aspects are examined. First, the observed disappearance of surnames is estimated through historical data collected in the Llibres d'Esposalles (Marriage Books) from 1481 to 1600 at Barcelona Cathedral. Second, the estimated natural extinction of those surnames registered in 1481 is forecast by applying a statistical branching processResearch has been funded by Projects MTM2016-76969-P (Spanish State Research Agency, AEI) and MTM2013-41383-P (Spanish Ministry of Economy, Industry and Competitiveness), both co-funded by the European Regional Development Fund (ERDF), IAP network from Belgian Science Policy. Work of J. Ameijeiras-Alonso has been supported by the Ph.D. Grant BES-2014-071006 from the Spanish Ministry of Economy, Industry and CompetitivenessNO
A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion
The present study analyzed binding of Cu2+ to tetrapeptides in water solution at several levels of theoretical approximation. The methods used to study the energetic and structural properties of the complexes in question include semiempirical hamiltonians, density functional theory as well as ab initio approaches including electron correlation effects. In order to shed light on the character of interactions between Cu2+ and peptides, which are expected to be mainly electrostatic in nature, decomposition of interaction energy into physically meaningful components was applied
- …