Dielectric Relaxation of Hydration Water in Native Collagen Fibrils

© 2017 American Chemical Society. The dielectric relaxation of hydrated collagen powders was studied over a wide temperature and frequency range. We revealed two mechanisms of dielectric relaxation in hydration water that are driven by the migration of ionic and orientation defects. At high water fractions in powders (h > 0.2), the hydration shell around the collagen triple helixes presents a spatial H-bonded network consisting of structural water bridges and cleft water channels. These two water phases provide the long-range paths for proton hopping and orientation defect migration. At low water fractions (h < 0.2) and in the hydrated collagen samples after the dehydrothermal treatment, the hydration shell presents localized individual water compartments not connected to one another. In these cases, the relaxation mechanism due to proton hopping either disappears or becomes inhibited by the orientation defect migration

The role of the confined water in the dynamic crossover of hydrated lysozyme powders

© the Owner Societies 2016.Water is of fundamental importance for life since it plays a critical role in biological systems. An organism can only function if its macromolecules and other bioactive molecules are hydrated. However, currently there is a gap in the understanding of how protein interfaces affect water's structure and properties. This work presents combined dielectric and calorimetric measurements of hydrated lysozyme powders with different levels of hydration in a broad temperature interval. We chose lysozyme as a test sample since this globular protein has a well-defined pore with an active hydrophilic center inside. Based on the dielectric and calorimetric tests it was shown that a water quasi-solution, which contains the protein residues, has a glass transition temperature at around 155 ± 3 K. The water confined in the pore of the active center of the lysozyme has its melting temperature at around 186 ± 3 K. Melting of confined water is believed to liberate the internal motions of protein macromolecules

Dielectric Relaxation of Hydration Water in Native Collagen Fibrils

© 2017 American Chemical Society. The dielectric relaxation of hydrated collagen powders was studied over a wide temperature and frequency range. We revealed two mechanisms of dielectric relaxation in hydration water that are driven by the migration of ionic and orientation defects. At high water fractions in powders (h > 0.2), the hydration shell around the collagen triple helixes presents a spatial H-bonded network consisting of structural water bridges and cleft water channels. These two water phases provide the long-range paths for proton hopping and orientation defect migration. At low water fractions (h < 0.2) and in the hydrated collagen samples after the dehydrothermal treatment, the hydration shell presents localized individual water compartments not connected to one another. In these cases, the relaxation mechanism due to proton hopping either disappears or becomes inhibited by the orientation defect migration

Confined water dynamics in a hydrated photosynthetic pigment-protein complex

© This journal is the Owner Societies. Water is of fundamental importance for life. It plays a critical role in all biological systems. In p hycocyanin, a pigment-protein complex, the hydration level influences its absorption spectrum. However, there is currently a gap in the understanding of how protein interfaces affect water's structure and properties. This work presents combined dielectric and calorimetric measurements of hydrated phycocyanin with different levels of hydration in a broad temperature interval. Based on the dielectric and calorimetric tests, it was shown that two types of water exist in the phycocyanin hydration shell. One is confined water localized inside the phycocyanin ring and the second is the water that is embedded in the protein structure and participates in the protein solvation. The water confined in the phycocyanin ring melts at the temperature 195 ± 3 K and plays a role in the solvation at higher temperatures. Moreover, the dynamics of all types of water was found to be effected by the presence of the ionic buffer

A Configurationally-Resolved-Super-Transition-Arrays method for calculation of the spectral absorption coefficient in hot plasmas

A new method, 'Configurationally-Resolved-Super-Transition-Arrays', for calculation of the spectral absorption coefficient in hot plasmas is presented. In the new method, the spectrum of each Super-Transition-Array is evaluated as the Fourier transform of a single Complex Pseudo Partition Function, which represents the exact analytical sum of the contributions of all constituting unresolved transition arrays sharing the same set of one-electron solutions. Thus, in the new method, the spectrum of each Super-Transition-Array is resolved down to the level of the (unresolved) transition arrays. It is shown that the corresponding spectrum, evaluated by the traditional Super-Transition-Arrays (STA) method [A. Bar Shalom, J. Oreg, W.H. Goldstein, D. Shvarts and A. Zigler, Phys. Rev. A 40, 3183 (1989)], is just the coarse grained Gaussian approximation of the Configurationally-Resolved-Super-Transition-Array. A new computer program is presented, capable of evaluating the absorption coefficient by both the new configurationally resolved and the traditional Gaussian Super-Transition-Arrays methods. A numerical example of gold at temperature 1keV and density 0.5 gr/cm^{3}, is presented, demonstrating the simplicity, efficiency and accuracy of the new method

Das Zerstörungspotenzial von Big Data und Künstlicher Intelligenz für die Demokratie

Der Ansatz, Massendaten („Big Data“) mit den heutigen mächtigen, nach wie vor exponentiell wachsenden Computerkapazitäten und dazu passenden Methoden zu erfassen, zu speichern, zu durchforsten, zu kombinieren und auszuwerten, hat auch für die Künstliche Intelligenz (KI) neue Impulse und Möglichkeiten geschaffen. Diese rücken einerseits alte KI-Träume näher in den Bereich des Realen, können aber andererseits ein großes zerstörerisches Potenzial entfalten. Damit gehen neue Bedrohungen einher, unter anderem für die Datenintegrität, Persönlichkeitsrechte und Privatheit, für die Unabhängigkeit von Wissen und Information sowie für den gesellschaftlichen Zusammenhalt. Neue Medien wie Facebook oder Twitter, übermächtige IT-Konzerne wie Google oder Amazon sowie die fortschreitende Digitalisierung alltäglicher Vorgänge und Gegenstände („Internet der Dinge“) spielen dabei eine entscheidende Mittlerrolle

SIC~POVMs and Clifford groups in prime dimensions

We show that in prime dimensions not equal to three, each group covariant symmetric informationally complete positive operator valued measure (SIC~POVM) is covariant with respect to a unique Heisenberg--Weyl (HW) group. Moreover, the symmetry group of the SIC~POVM is a subgroup of the Clifford group. Hence, two SIC~POVMs covariant with respect to the HW group are unitarily or antiunitarily equivalent if and only if they are on the same orbit of the extended Clifford group. In dimension three, each group covariant SIC~POVM may be covariant with respect to three or nine HW groups, and the symmetry group of the SIC~POVM is a subgroup of at least one of the Clifford groups of these HW groups respectively. There may exist two or three orbits of equivalent SIC~POVMs for each group covariant SIC~POVM, depending on the order of its symmetry group. We then establish a complete equivalence relation among group covariant SIC~POVMs in dimension three, and classify inequivalent ones according to the geometric phases associated with fiducial vectors. Finally, we uncover additional SIC~POVMs by regrouping of the fiducial vectors from different SIC~POVMs which may or may not be on the same orbit of the extended Clifford group.Comment: 30 pages, 1 figure, section 4 revised and extended, published in J. Phys. A: Math. Theor. 43, 305305 (2010

Prime power indices in factorised groups

[EN] Let the group G = AB be the product of the subgroups A and B. We determine some structural properties of G when the p-elements in A. B have prime power indices in G, for some prime p. More generally, we also consider the case that all prime power order elements in A. B have prime power indices in G. In particular, when G = A = B, we obtain as a consequence some known results.The first author is supported by Proyecto Prometeo II/2015/011, Generalitat Valenciana (Spain), and the second author is supported by Proyecto MTM2014-54707-C3-1-P, Ministerio de Economia, Industria y Competitividad (Spain). The results in this paper are part of the third author's Ph.D. thesis, and he acknowledges the predoctoral grant ACIF/2016/170, Generalitat Valenciana (Spain).Felipe Román, MJ.; Martínez-Pastor, A.; Ortiz-Sotomayor, VM. (2017). Prime power indices in factorised groups. Mediterranean Journal of Mathematics. 14(6):1-15. https://doi.org/10.1007/s00009-017-1023-6S115146Amberg, B., Franciosi, S., de Giovanni, F.: Products of Groups. Oxford University Press Inc., New York (1992)Baer, R.: Group elements of prime power index. Trans. Am. Math. Soc. 75, 20–47 (1953)Ballester-Bolinches, A., Cossey, J., Li, Y.: Mutually permutable products and conjugacy classes. Monatsh. Math. 170, 305–310 (2013)Ballester-Bolinches, A., Esteban-Romero, R., Asaad, M.: Products of finite groups, vol. 53 of de Gruyter Expositions in Mathematics, Berlin (2010)Berkovich, Y., Kazarin, L.S.: Indices of elements and normal structure of finite groups. J. Algebra 283, 564–583 (2005)Camina, A.R., Camina, R.D.: Implications of conjugacy class size. J. Group Theory 1(3), 257–269 (1998)Camina, A.R., Shumyatsky, P., Sica, C.: On elements of prime-power index in finite groups. J. Algebra 323, 522–525 (2010)Chillag, D., Herzog, M.: On the length of the conjugacy classes of finite groups. J. Algebra 131, 110–125 (1990)Doerk, K., Hawkes, T.: Finite Soluble Groups, vol. 4 of de Gruyter Expositions in Mathematics, Berlin (1992)Felipe, M.J., Martínez-Pastor, A., Ortiz-Sotomayor, V.M.: On finite groups with square-free conjugacy class sizes. Int. J. Group Theory (to appear)Kurzweil, H., Stellmacher, B.: The theory of finite groups: an introduction. Springer, New York (2004)Liu, X., Wang, Y., Wei, H.: Notes on the length of conjugacy classes of finite groups. J. Pure Appl. Algebra 196, 111–117 (2005

Scalable Massively Parallel Artificial Neural Networks

There is renewed interest in computational intelligence, due to advances in algorithms, neuroscience, and computer hardware. In addition there is enormous interest in autonomous vehicles (air, ground, and sea) and robotics, which need significant onboard intelligence. Work in this area could not only lead to better understanding of the human brain but also very useful engineering applications. The functioning of the human brain is not well understood, but enormous progress has been made in understanding it and, in particular, the neocortex. There are many reasons to develop models of the brain. Artificial Neural Networks (ANN), one type of model, can be very effective for pattern recognition, function approximation, scientific classification, control, and the analysis of time series data. ANNs often use the back-propagation algorithm for training, and can require large training times especially for large networks, but there are many other types of ANNs. Once the network is trained for a particular problem, however, it can produce results in a very short time. Parallelization of ANNs could drastically reduce the training time. An object-oriented, massively-parallel ANN (Artificial Neural Network) software package SPANN (Scalable Parallel Artificial Neural Network) has been developed and is described here. MPI was use