Prediction of Drug Loading in the Gelatin Matrix Using Computational Methods

The delivery of drugs is a topic of intense research activity in both academia and industry with potential for positive economic, health, and societal impacts. The selection of the appropriate formulation (carrier and drug) with optimal delivery is a challenge investigated by researchers in academia and industry, in which millions of dollars are invested annually. Experiments involving different carriers and determination of their capacity for drug loading are very time-consuming and therefore expensive; consequently, approaches that employ computational/theoretical chemistry to speed have the potential to make hugely beneficial economic, environmental, and health impacts through savings in costs associated with chemicals (and their safe disposal) and time. Here, we report the use of computational tools (data mining of the available literature, principal component analysis, hierarchical clustering analysis, partial least squares regression, autocovariance calculations, molecular dynamics simulations, and molecular docking) to successfully predict drug loading into model drug delivery systems (gelatin nanospheres). We believe that this methodology has the potential to lead to significant change in drug formulation studies across the world

Declared Maternal Death And The Linkage Between Health Information Systems

Objective: To describe the characteristics of maternal mortality according to the Mortality Information System in relation to the data corresponding to these records that are in other systems. Methods: This was a descriptive study using two information systems on vital data and another on the hospital system, for the 26 state capitals and the Federal District of Brazil, in 2002. Initially, the maternal mortality ratios were calculated and information on declared maternal deaths were obtained. From these data, the Mortality Information System was probabilistically linked with the Live Birth Information System and the Hospital Information System, using the "Reclink II" software, with a multiple-step blocking strategy. For paired records, the diagnoses and hospital procedures brought together by the best-known criteria for severe maternal morbidity were detailed. Results: A total of 339 maternal deaths were recorded in 2002. The official and adjusted maternal mortality ratios were, respectively, 46.4 and 64.9 (deaths per 100,000 live births). By correlating with data from the live birth system, 46.5% of the maternal deaths could be located; and from the hospital information, 55.2%. The most frequent admission diagnosis was infection (13.9%) and the most frequent procedure was intensive care unit admission (39.0%). Conclusions: There were low percentage linkages between the records from the three sources studied. However, the possible failures and/or impossibilities in the linkages indicated may separately or jointly explain these low percentages.412181189AbouZahr, C., Wardlaw, T., (2003) Maternal mortality in 2000: Estimates developed by WHO, , Unicef and UNFPA. Geneva: WHO;Camargo Jr, K.R., Coeli, C.M., Reclink: Aplicativo para o relacionamento de bases de dados, implementando o método probabilistic record linkage (2000) Cad Saúde Pública, 16 (2), pp. 439-447Cecatti, J.G., Faúndes, A., Surita, F.C.C., Maternal mortality in Campinas: Evolution, under-registration and avoidance (1999) São Paulo Med J, 117 (1), pp. 5-12Coeli, C.M., Camargo Jr, K.R., Avaliação de diferentes estratégias de blocagem no relacionamento probabilístico de registros (2002) Rev Bras Epidemiol, 5 (2), pp. 185-196Coeli, C.M., Costa, M.C.E., Almeida, L.M., Probabilistic linkage in household survey on hospital care usage (2003) Rev Saúde Pública, 37 (1), pp. 91-99Fleiss, J.L., (1981) Statistical methods for rates and proportions, , 2nd ed. New York: John Wiley and Sons;Jaro, M.A., Advances in record-linkage methodology as applied to matching the 1985 Census of Tampa, Florida (1989) J Am Stat Assoc, 84, pp. 414-420Laurenti, R., Mello-Jorge, M.H.P., Gotlieb, S.L.D., Reflexões sobre a mensuração da mortalidade materna (2000) Cad Saúde Pública, 16 (1), pp. 23-30Laurenti, R., Mello-Jorge, M.H.P., Gotlieb, S.L.D., A mortalidade materna nas capitais brasileiras: Algumas características e estimativa de um fator de ajuste (2004) Rev Bras Epidemiol, 7 (4), pp. 449-460Machado, C.J., Hill, K., Probabilistic record linkage and an automated procedure to minimize the undecided-matched pair problem (2004) Cad Saúde Pública, 20 (4), pp. 915-925Mantel, G.D., Buchmann, E., Rees, H., Pattinson, R.C., Severe acute maternal morbidity: A pilot study of a definition for a near-miss (1998) Br J Obstet Gynaecol, 105 (9), pp. 985-990Royston, E., AbouZahr, C., Measuring maternal mortality (1992) Br J Obstet Gynaecol, 99, pp. 540-542Sousa, M.H., Cecatti, J.G., Hardy, H.E., Amaral, E., Souza, J.P.D., Serruya, S., Sistemas de informação em saúde e o monitoramento de morbidade materna grave e mortalidade materna (2006) Rev Bras Saúde Matern Infant, 6 (2), pp. 161-168Souza, J.P.D., Cecatti, J.G., Parpinelli, M.A., Sousa, M.H., Serruya, S., Revisão sistemática sobre morbidade materna near miss (2006) Cad Saúde Pública, 22 (2), pp. 255-264Theme Filha, M.M., Silva, R.I., Noronha, C.P., Mortalidade materna no município do Rio de Janeiro, 1993-1996 (1999) Cad Saúde Pública, 15 (2), pp. 397-403Waterstone, M., Bewley, S., Wolfe, C., Incidence and predictors of severe obstetric morbidity: Case-control study (2001) BMJ, 322 (7294), pp. 1089-1093(1999) Reduction of maternal mortality: A joint WHO/UNFPA/Unicef World Bank Statement, , World Health Organization, Geneva;(2004) Beyond the numbers: Reviewing maternal deaths and complications to make pregnancy safer, , World Health Organization, Geneva

Single-particle nonlocality and entanglement with the vacuum

We propose a single-particle experiment that is equivalent to the conventional two-particle experiment used to demonstrate a violation of Bell's inequalities. Hence, we argue that quantum mechanical nonlocality can be demonstrated by single-particle states. The validity of such a claim has been discussed in the literature, but without reaching a clear consensus. We show that the disagreement can be traced to what part of the total state of the experiment one assigns to the (macroscopic) measurement apparatus. However, with a conventional and legitimate interpretation of the measurement process one is led to the conclusion that even a single particle can show nonlocal properties.Comment: 6 pages, 5 figure

Greenberger-Horne-Zeilinger paradoxes for N quNits

In this paper we show the series of Greenberger-Horne-Zeilinger paradoxes for N maximally entangled N-dimensional quantum systems.Comment: 6 page

Quantum non-demolition (QND) modulation of quantum interference

We propose an experiment where quantum interference between two different paths is modulated by means of a QND measurement on one or both the arm of the interferometer. The QND measurement is achieved in a Kerr cell. We illustrate a scheme for the realisation of this experiment and some further developments.Comment: accepted for publicatio

About entanglement properties of kaons and tests of hidden variables models

In this letter we discuss entanglement properties of neutral kaons systems and their use for testing local realism. In particular we show that, as previous proposals, also a scheme recently suggested for performing a test of hidden variable theories against standard quantum mechanics cannot be conclusive

Hole-doping dependence of percolative phase separation in Pr_(0.5-delta)Ca_(0.2+delta)Sr_(0.3)MnO_(3) around half doping

We address the problem of the percolative phase separation in polycrystalline samples of Pr$_{0.5-\delta}$Ca$_{0.2+\delta}$Sr$_{0.3}$MnO$_3$ for $-0.04\leq \delta \leq 0.04$ (hole doping $n$ between 0.46 and 0.54). We perform measurements of X-ray diffraction, dc magnetization, ESR, and electrical resistivity. These samples show at $T_C$ a paramagnetic (PM) to ferromagnetic (FM) transition, however, we found that for $n>0.50$ there is a coexistence of both of these phases below $T_C$. On lowering $T$ below the charge-ordering (CO) temperature $T_{CO}$ all the samples exhibit a coexistence between the FM metallic and CO (antiferromagnetic) phases. In the whole $T$ range the FM phase fraction ($X$) decreases with increasing $n$. Furthermore, we show that only for $n\leq 0.50$ the metallic fraction is above the critical percolation threshold $X_C\simeq 15.5$. As a consequence, these samples show very different magnetoresistance properties. In addition, for $n\leq 0.50$ we observe a percolative metal-insulator transition at $T_{MI}$, and for $T_{MI}<T<T_{CO}$ the insulating-like behavior generated by the enlargement of $X$ with increasing $T$ is well described by the percolation law $\rho ^{-1}=\sigma \sim (X-X_C)^t$, where $t$ is a critical exponent. On the basis of the values obtained for this exponent we discuss different possible percolation mechanisms, and suggest that a more deep understanding of geometric and dimensionality effects is needed in phase separated manganites. We present a complete $T$ vs $n$ phase diagram showing the magnetic and electric properties of the studied compound around half doping.Comment: 9 text pages + 12 figures, submitted to Phys. Rev.

Hole concentration and phonon renormalization in Ca-doped YBa_2Cu_3O_y (6.76 < y < 7.00)

In order to access the overdoped regime of the YBa_2Cu_3O_y phase diagram, 2% Ca is substituted for Y in YBa_2Cu_3O_y (y = 7.00,6.93,6.88,6.76). Raman scattering studies have been carried out on these four single crystals. Measurements of the superconductivity-induced renormalization in frequency (Delta \omega) and linewidth (\Delta 2\gamma) of the 340 cm^{-1} B_{1g} phonon demonstrate that the magnitude of the renormalization is directly related to the hole concentration (p), and not simply the oxygen content. The changes in \Delta \omega with p imply that the superconducting gap (\Delta_{max}) decreases monotonically with increasing hole concentration in the overdoped regime, and \Delta \omega falls to zero in the underdoped regime. The linewidth renormalization \Delta 2\gamma is negative in the underdoped regime, crossing over at optimal doping to a positive value in the overdoped state.Comment: 18 pages; 5 figures; submitted to Phys. Rev. B Oct. 24, 2002 (BX8292

Entangled-Photon Generation from Parametric Down-Conversion in Media with Inhomogeneous Nonlinearity

We develop and experimentally verify a theory of Type-II spontaneous parametric down-conversion (SPDC) in media with inhomogeneous distributions of second-order nonlinearity. As a special case, we explore interference effects from SPDC generated in a cascade of two bulk crystals separated by an air gap. The polarization quantum-interference pattern is found to vary strongly with the spacing between the two crystals. This is found to be a cooperative effect due to two mechanisms: the chromatic dispersion of the medium separating the crystals and spatiotemporal effects which arise from the inclusion of transverse wave vectors. These effects provide two concomitant avenues for controlling the quantum state generated in SPDC. We expect these results to be of interest for the development of quantum technologies and the generation of SPDC in periodically varying nonlinear materials.Comment: submitted to Physical Review

Interferometry with independent Bose-Einstein ondensates: parity as an EPR/Bell quantum variable

When independent Bose-Einstein condensates (BEC), described quantum mechanically by Fock (number) states, are sent into interferometers, the measurement of the output port at which the particles are detected provides a binary measurement, with two possible results $\pm1$. With two interferometers and two BEC's, the parity (product of all results obtained at each interferometer) has all the features of an Einstein-Podolsky-Rosen quantity, with perfect correlations predicted by quantum mechanics when the settings (phase shifts of the interferometers) are the same. When they are different, significant violations of Bell inequalities are obtained. These violations do not tend to zero when the number $N$ of particles increases, and can therefore be obtained with arbitrarily large systems, but a condition is that all particles should be detected. We discuss the general experimental requirements for observing such effects, the necessary detection of all particles in correlation, the role of the pixels of the CCD detectors, and that of the alignments of the interferometers in terms of matching of the wave fronts of the sources in the detection regions. Another scheme involving three interferometers and three BEC's is discussed; it leads to Greenberger Horne Zeilinger (GHZ) sign contradictions, as in the usual GHZ case with three particles, but for an arbitrarily large number of them. Finally, generalizations of the Hardy impossibilities to an arbitrarily large number of particles are introduced. BEC's provide a large versality for observing violations of local realism in a variety of experimental arrangements.Comment: appendix adde