945 resultados para Calculated Partial Charges


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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

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The excess enthalpy of mixing of DMF-water was measured at 25° C in the 0-1 molar fraction range. The maximum of heat is developed for a 0.33 DMF molar fraction. The excess partial molar and other excess quantities were also calculated for the DMF-water system at 25° C. The results suggest a strong interaction between DMF and water. © 1983.

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Lysine-ketoglutaratc reductase catalyzes the first step of lysine catabolism in maize (Zea mays L.) endosperm. The enzyme condenses L-lysine and α-ketoglutarate into saccharopine using NADPH as cofactor. It is endosperm-specific and has a temporal pattern of activity, increasing with the onset of kernel development, reaching a peak 20 to 25 days after pollination, and thereafter decreasing as the kernel approaches maturity. The enzyme was extracted from the developing maize endosperm and partially purified by ammonium-sulfate precipitation, anion-exchange chromatography on DEAE-cellulose, and affinity chromatography on Blue-Sepharose CL-6B. The preparation obtained from affinity chromatography was enriched 275-fold and had a specific activity of 411 nanomoles per minute per milligram protein. The native and denaturated enzyme is a 140 kilodalton protein as determined by polyacrylamide gel electrophoresis. The enzyme showed specificity for its substrates and was not inhibited by either aminoethyl-cysteine or glutamate. Steady-state product-inhibition studies revealed that saccharopine was a noncompetitive inhibitor with respect to α-ketoglutarate and a competitive inhibitor with respect to lysine. This is suggestive of a rapid equilibriumordered binding mechanism with a binding order of lysine, α-ketoglutarate, NADPH. The enzyme activity was investigated in two maize inbred lines with homozygous normal and opaque-2 endosperms. The pattern of lysine-ketoglutarate reductase activity is coordinated with the rate of zein accumulation during endosperm development. A coordinated regulation of enzyme activity and zein accumulation was observed in the opaque-2 endosperm as the activity and zein levels were two to three times lower than in the normal endosperm. Enzyme extracted from L1038 normal and opaque-2 20 days after pollination was partially purified by DEAE-cellulose chromatography. Both genotypes showed a similar elution pattern with a single activity peak eluted at approximately 0.2 molar KCL. The molecular weight and physical properties of the normal and opaque-2 enzymes were essentially the same. We suggest that the Opaque-2 gene, which is a transactivator of the 22 kilodalton zein genes, may be involved in the regulation of the lysine-ketoglutarate reductase gene in maize endosperm. In addition, the decreased reductase activity caused by the opaque-2 mutation may explain, at least in part, the elevated concentration of lysine found in the opaque-2 endosperm.

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The excess enthalpy of mixing of acetone-water was measured at 25°C in the 0-1 molar fraction range. The minimum and the maximum in the H E (X 2) curve occurred at X 2 = 0.18 and X 2 = 0.85, respectively. The excess partial molar and other excess quantities were also calculated for the acetone-water system at 25°C. The results are interpreted in view of the influence of acetone on the structure of water. © 1983.

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We consider effective interactions among excited spin-1/2 and spin-3/2 leptons with the usual ones. Assuming that these new leptons are lighter than the Z0, we study the constraints on their masses and compositeness scale coming from the leptonic Z0 partial width.

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The phase formation mechanism, as well as the morphotropic phase boundary, of lead zirconate titanate (PZT) processed by a partial oxalate method was investigated by simultaneous thermal analysis (TG-DTA) and by qualitative and quantitative X-ray diffraction (XRD). The results show that the ZrxTi1-xO2 (ZT) phase reacts with PbO forming the PZT phase without intermediate phases. XRD analysis showed the coexistence of rhombohedral and tetragonal phases for 0.47 ≤ x ≤ 0.55 with the phase boundary composition for x = 0.51. For low calcination temperatures, preferential formation of the PZT rhombohedral phase was observed. A model for phase formation of PZT by the partial oxalate method is proposed based on the existence of two interfaces of reaction (PbO-PZT and PZT-ZT) and diffusion of cations.

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The BCS superconductivity to Bose condensation crossover problem is studied in two dimensions in S, P, and D waves, for a simple anisotropic pairing, with a finite-range separable potential at zero temperature. The gap parameter and the chemical potential as a function of Cooper-pair binding B c exhibit universal scaling. In the BCS limit the results for coherence length ξ and the critical temperature T c are appropriate for highT c cuprate superconductors and also exhibit universal scaling as a function of B c.

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The free action for the massless sector of the type II superstring was recently constructed using closed Ramond-Neveo-Schwarz superstring field theory. The supersymmetry transformations of this action are shown to satisfy an N = 2 D = 10 supersymmetry algebra with Ramond-Ramond central charges.

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Background and Objectives - Inhalational anesthetics have a mild analgesic effect. The reduction of alveolar concentration (MAC) of potent volatile anesthesics by increasing plasma concentrations of opioids is desired in inhalational anesthesia. The purpose of this study was to determine the role of sufentanil in reducing sevoflurane and isoflurane MAC. Methods - Thirty eight adult patients of both genders, physical status ASA I or II, submitted to major abdominal procedures were randomly allocated into two groups. Group I (n = 24) received inahalational anesthesia with sevoflurane and Group II (n = 14) received inhalational anesthesia with isoflurane, both diluted in a mixture of N2O (1 liter) and O2 (0.5 liter). A semi-closed system with CO2 absorber and partial reinhalation was used. Ventilation was mechanically controlled. Sufentanil infusion was administered aiming at obtaining 0.5 ng.ml-1 of plasma concentration. Sufentanil plasma concentration was previously calculated by a computer software. End-tidal concentrations were obtained through a gas analyzer and measured at 15 minutes (M1), 30 minutes (M2), 60 minutes (M3), 90 minutes (M4) and 120 minutes (M5). Systolic and diastolic blood pressure (SBP and DBP) and heart rate (RR) were measured during the same periods with the addition of M0 (pre-anesthetic period). Hourly consumption of the inhalational anesthetic agent (IAC), extubation time (ET = time between admission to the recovery room and extubation) and stay in the post anesthesia recovery room (PA-RR) were also measured. Results - Type and duration of surgeries were similar for both groups. There were no statistically significant differences in MAC, SBP, DBP, RR, IAC, TE and PA-RR between groups. Systolic blood pressure in group I (sevoflurane) showed differences among periods F = 3.82 p < O.05; (M2 = M3)(M4 = M5) and M1 had a intermediate value. MAC in group I showed differences among periods F = 9.0 p < 0.05; M1 < M3. MAC in group II also showed differences among periods F = 13.03 p < O.05; M1 < (M2,M3,M4,M5). Conclusions - Both groups had similar behavior when associated to sufentanil in major abdominal surgeries. Group II showed a higher cardiac and circulatory stability.

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We update the indirect bounds on anomalous triple gauge couplings coming from the non-universal one-loop contributions to the Z → bb width. These bounds, which are independent of the Higgs boson mass, are in agreement with the standard model predictions for the gauge boson self-couplings since the present value of R(b) agrees fairly well with the theoretical estimates. Moreover, these indirect constraints on Δg(Z)/1 and g(Z)/5 are most stringent than the present direct bounds on these quantities, while the indirect limit on λ(Z) is weaker than the available experimental data.

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The effects of propofol on intraocular pressure (IOP) and end tidal CO2 (ETCO2) were studied because an elevation in the latter may alter IOP. Twenty dogs were divided into two groups (G1 and G2). G1 dogs were induced with 10 mg/kg (IV) of propofol followed by a 0.4 mg/kg/min continuous infusion of the same agent diluted in a 0.2% dextrose solution for 1 h. G(CAPS) 2 dogs served as the control group, where only dextrose solution was administered, under the same time intervals as in G1. Applanation tonometry (Tono-Pen) was used to determine IOP and ETCO2 as a method to determine partial CO2 pressure. Measurements were taken every 15 min for 1 h, with M1 occurring immediately before IV administration. IOP and ETCO2 were not statistically significant in either groups. Based on the results, it may be concluded that propofol does not alter IOP and ETCO2.

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The problem of existence and uniqueness of polynomial solutions of the Lamé differential equation A(x)y″ + 2B(x)y′ + C(x)y = 0, where A(x),B(x) and C(x) are polynomials of degree p + 1,p and p - 1, is under discussion. We concentrate on the case when A(x) has only real zeros aj and, in contrast to a classical result of Heine and Stieltjes which concerns the case of positive coefficients rj in the partial fraction decomposition B(x)/A(x) = ∑j p=0 rj/(x - aj), we allow the presence of both positive and negative coefficients rj. The corresponding electrostatic interpretation of the zeros of the solution y(x) as points of equilibrium in an electrostatic field generated by charges rj at aj is given. As an application we prove that the zeros of the Gegenbauer-Laurent polynomials are the points of unique equilibrium in a field generated by two positive and two negative charges. © 2000 American Mathematical Society.

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Degradation of reactive dye Remazol Brilliant Orange 3R (RBO) has been performed using photoeletrocatalysis. A biased potential is applied across a titanium dioxide thin-film photoelectrode illuminated by UV light. It is suggested that charges photogenerated at the electrode surface give rise to chlorine generation and powerful oxidants (OH) that causes the dye solution to decolorize. Rate constants calculated from color decay versus time reveal a first-order reaction up to 5.0×10-5 mol l-1 in dye concentration. The best experimental conditions were found to be pH 6.0 and 1.0 mol l-1 NaCl when the photoelectrode was biased at +1V (versus SCE). Almost complete mineralization of the dye content (70% TOC reduction) was achieved in a 3-h period using these conditions. Effects of other electrolytes, dye concentration and applied potentials also have been investigated and are discussed. © 2003 Elsevier Science B.V. All rights reserved.

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A study of concentrated attention patterns in epileptic patients was conducted with the objectives: characterization of the patients' epileptic condition; assessment of the concentrated attention levels in epileptic and nonepileptic individuals; comparison of the attention levels of the two groups. An evaluation was performed of 50 adult outpatients with complex partial seizures and 20 non-epileptic individuals (comparative group) at the Neuroepilepsy Ambulatory Unit, State University of Campinas SP, Brazil. Method: characterization of seizure types, frequency and duration; concentrated attention assessment (Concentrated Attention Test - Toulouse-Piéron); comparison of the epileptic with non-epileptic individuals. Results: A statistically significant difference was observed between the groups with regard to Correct Response, Wrong Response and No Response. A difference was observed in relation to Time, but it was statistically insignificant. The epileptic patients presented inferior cognitive performance in relation to concentrated attention when compared with the non-epileptic individuals, findings compatible with the clinical complaints.