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At least 577 records · Page 32Linked to original sources
PubMed2000

Optimization of Smith-Purcell radiation at very high energies.

A theoretical analysis of Smith-Purcell radiation at very high energies is presented. The energy per unit frequency and solid angle is expressed in closed form as a function of the grating geometry, beam energy, and viewing angles. A certain choice of grating geometry is shown to optimize the output energy for a particular order of radiation. Scaling laws are derived for the energy emitted into all orders of radiation in the relativistic limit. It is shown that the total energy emitted into each order scales as the three-halves power of the beam voltage.

Journal Article↗
PubMed2002

Optimization of Kalpha bursts for photon energies between 1.7 and 7 keV produced by femtosecond-laser-produced plasmas of different scale length.

The conversion efficiency of a 90 fs high-power laser pulse focused onto a solid target into x-ray Kalpha line emission was measured. By using three different elements as target material (Si, Ti, and Co), interesting candidates for fast x-ray diffraction applications were selected. The Kalpha output was measured with toroidally bent crystal monochromators combined with a GaAsP Schottky diode. Optimization was performed for different laser intensities as well as for different density scale lengths of a preformed plasma. These different scale lengths were realized by prepulses of different intensities and delay times with respect to the main pulse. Whereas the Kalpha yield varied by a factor of 1.8 for different laser intensities, the variation of the density scale length could provide a gain factor up to 4.6 for the Kalpha output.

Journal Article↗
PubMed1995

The optimal motion stimulus.

Contrast energy thresholds were measured for discriminating the direction of a drifting sinusoidal grating multiplied by an independently drifting space-time Gaussian (a generalized Gabor). We argue that the stimulus with the lowest contrast energy threshold identifies the receptive field of the most efficient linear motion filter. This optimal motion stimulus is found to be at 3 c/deg and 5 Hz, with a width and height of 0.44 deg and a duration of 0.133 sec, corresponding to spatial and temporal bandwidths of 1.1 and 2.5 octaves, respectively. The spectral receptive field is aligned more nearly to the Cartesian axes than to the velocity contour.

Contrast Sensitivity↗
PubMed1996

Evaluation of predicted and measured energy requirements in burned children.

OBJECTIVE: The energy predictions of nine calculations for pediatric patients were compared with measured resting energy expenditure (MREE) by means of indirect calorimetry to determine the optimal means of energy projection in the burn population younger than 3 years of age. METHODOLOGY: Nutritional sufficiency and maintenance of preburn weight were factors in the confirmation of energy needs. Demographic factors were also studied: preburn weight, percent burn, percent third-degree burn, and age. Group 1 consisted of 24 patients younger than 3 years of age (range = 7 months to 2.6 years) with a percent burn of 30.6 +/- 2.0 and percent third-degree burn of 21.9 +/- 2.6. Group 2, consisting of 24 patients 5 to 10 years old matched by percent burn and percent third-degree burn, was included to determine whether differences between actual and projected needs were evident in older, prepubescent patients. STATISTICAL ANALYSIS: Analysis of variance was used to ascertain the most reliable multiplier for MREE needed to maintain at least 95% of preburn weight at discharge while ensuring adequate nutrition. Multiple regression analysis was used to determine the relationship between energy requirement and body weight, percent burn, and age. RESULTS: An additional 30% of MREE provided a consistent ratio of actual energy intake to required intake. MREE x 1.3 was used as a guide to study the existing calculations. For both groups, the four equations that predicted energy in healthy children most often underestimated MREE x 1.3, whereas the five formulas for children with burns tended to overpredict energy. Regression analysis yielded two new sets of equations using age, preburn weight, and percent burn (< 3 years = Mayes 1 [r2 = .71], 5 to 10 years = Mayes 3 [r2 = 70] or percent third-degree burn (< 3 years = Mayes 2 [r2 = .68], 5 to 10 years = Mayes 4 [r2 = .67]). CONCLUSIONS: The application of a 30% factor to MREE is supported in burn patients younger than 10 years of age. Standard energy projections do not provide an accurate assessment of energy needs in the pediatric burn population; thus, two sets of equations that more closely predict energy needs are proposed.

Analysis of Variance↗
PubMed1999

Controlling and understanding the polymerization shrinkage-induced stresses in light-cured composites.

The shrinkage of composites induces stress in the final restoration when the composite is bonded to the tooth surface. The amount of stress can be controlled by the method of pulse-delay cure used. The development of new composites has changed the energy requirements for obtaining polymerization. The total energy required for optimal polymerization has been reduced and the rate at which the energy is delivered can have a strong effect on the final properties of the restoration. Newer composites may employ different photoinitiators, making the spectral emission from the curing light an important factor for properties of the final restoration. It is proposed that labels for composites carry: (1) indications for the total energy required; (2) specification of the pulse-delay cure if applicable; and (3) the required spectral bandwidth of the curing lamp light emission.

Composite Resins↗
PubMed1999

Clinical experience with PYRAMID stratified aggregate restorative and the VIP unit.

The shrinkage of composites induces stress in the final restoration when the composite is bonded to the tooth surface. The amount of stress can be controlled by the method of pulse-delay cure used. The development of new composites has changed the energy requirements for obtaining polymerization. The total energy required for optimal polymerization has been reduced, and the rate at which the energy is delivered can have a strong effect on the final properties of the restoration. Newer composites may employ different photoinitiators, making the spectral emission from the curing light an important factor for properties of the final restoration. It is proposed that labels for composites carry: (1) indications for the total energy required; (2) specification of the pulse-delay cure if applicable; and (3) the required spectral bandwidth of the curing lamp light emission.

Composite Resins↗
PubMed1998

Extracting contact energies from protein structures: a study using a simplified model.

In this study, we exploited an elementary 2-dimensional square lattice model of HP polymers to test the premise of extracting contact energies from protein structures. Given a set of prespecified energies for H-H, H-P, and P-P contacts, all possible sequences of various lengths were exhaustively enumerated to find sequences that have unique lowest-energy conformations. The lowest-energy structures (or native structures) of such (native) sequences were used to extract contact energies using the Miyazawa-Jernigan procedure and here-defined reference state. The relative magnitudes of the original energies were restored reasonably well, but the extracted contact energies were independent of the absolute magnitudes of the initial energies. We turned to a more detailed characterization of the energy landscapes of the native sequences in light of a new theoretical framework on protein folding. Foldability of such sequences imposes two limits on the absolute value of the prespecified energies: a lower bound entailed by the minimum requirement for thermodynamic stability and an upper bound associated with the entrapment of the chain to local minima. We found that these two limits confine the prespecified energy values to a rather narrow range which, surprisingly, also contains the extracted energies in all the cases examined. These results indicate that the quasi-chemical approximation can be used to connect quantitatively the occurrence of various residue-residue contacts in an ensemble of native structures with the energies of the contacts. More importantly, they suggest that the extracted contact energies do contain information on structural stability and can be used to estimate actual structural energetics. This study also encourages the use of structure-derived contact energies in threading. The finding that there is a rather narrow range of energies that are optimal for folding a sequence also cautions the use of arbitrary energy Hamiltonion in minimal folding models.

Chemical Phenomena↗
PubMed2006

A centralized approach to tandem mass spectrometry method development for high-throughput ADME screening.

A centralized approach to acquisition and dissemination of tandem mass spectrometry (MS/MS) conditions within an ADME-screening bioanalytical mass spectrometry group has been developed. The method development process uses two automated software products (Autoscan and Automaton) specifically designed for mass spectrometers manufactured by MDS Sciex. Both provide the ability to quickly determine selected reaction monitoring (SRM) transitions for hundreds of compounds per day. In addition, Autoscan determines optimal polarity and collision energy (CE). Automaton also determines the optimal declustering potential (DP) as well as the CE. The resulting optimized conditions are loaded into a central database for access by LC/MS/MS bioanalysis workstations in the group. The effect of DP and CE on the sensitivity was investigated. Optimization of DP improved signal response about 27% on average. For approximately 10% of compounds, signal enhancement was greater than 50% compared to the generic setting. A generic setting of DP = 25 V can be used for the majority of ADME-screening applications. Optimization of CE can have a much larger impact on signal intensity and a minimum of three CE settings should be tested. We have determined that CE values of 1, 30 and 45 V provide adequate coverage for most small molecule drug discovery analytes.

Chromatography, Liquid↗
PubMedDate not supplied

Monte Carlo optimization of metal/phosphor screens at megavoltage energies.

The physics of imaging with metal/phosphor (Gd2O2S:Tb on brass) screens at megavoltage energies has been investigated using Monte Carlo simulation. It has been found that pair production is a significant contributor to energy deposition for Bremsstrahlung beams with energies greater than 6 MV. The effects of different thicknesses of phosphor and metal have been studied, and it is shown that the metal plays a significant role in establishing electronic equilibrium in the phosphor. The transport of optical photons through the phosphor has been modeled, and was found that only 10% to 20% of the light created in the phosphor escapes from the surface, with much of the loss being due to total internal reflection at the surface. Calculated results have been compared with experimental measurements of screen brightness for different phosphor and metal thicknesses. The SNR of a video electronic portal imaging device (VEPID) has been calculated as a function of x-ray and optical photon detection efficiency. The non-Poisson distribution of energy deposition in the phosphor is an important contributor to the SNR. The results of this paper should serve as a useful guide to the engineering design of future electronic portal imaging systems.

Biophysical Phenomena↗
PubMed2004

Optimization of parathyroid imaging by simultaneous dual energy planar and single photon emission tomography.

BACKGROUND: Single photon emission tomography (SPET) gives valuable 3-dimensional information, but prolongs the time of imaging and increases the possibility of patient movement. We therefore investigated a method for the optimization of SPET. METHOD: Using an in-house fabricated thyroid/parathyroid neck phantom simultaneous dual energy (DE) 1223I/99mTc imaging to localize parathyroid glands was assessed both in planar and SPET modes. RESULTS: Experiments demonstrated improved spatial resolution and contrast for planar pinhole imaging compared to parallel collimation. For DE-SPET compared to planar pinhole imaging more glands in the phantom were visualized by the improved contrast. CONCLUSION: We conclude that DE-SPET for parathyroid imaging is feasible to aid the accurate localization of parathyroid adenomas. For planar imaging pinhole collimation is superior to parallel hole collimation.

Feasibility Studies↗
PubMed2004

Experimental investigations and ab initio studies of selenium(II) dialkanethiolates, Se(SR)2.

Selenium(II) dimethanethiolate, Se(SMe)(2), was synthesized by reaction of SeO(2) with HSMe. Basic spectroscopic data for Se(SMe)(2) and selenium(II) bis(2-methyl-2-propanethiolate), Se(S(t)Bu)(2), were recorded and interpreted with the support of ab initio calculations. Both compounds are thermodynamically unstable relatively to selenium and the corresponding disulfide. The UV/vis spectra of both compounds are qualitatively similar, the two bands being attributed to n(Se)-sigma*(Se-S) transitions. The bands at 369 and 397 cm(-1) in the IR spectra of Se(SMe)(2) and Se(S(t)Bu)(2), respectively, are assigned to nu(as)(SeS(2)). The (77)Se NMR shifts of Se(SMe)(2)(784 ppm) and Se(S(t)Bu)(2)(556 ppm) differ substantially from each other and show positive temperature gradients. Calculations at the GIAO-HF/962+(d) level reproduced the difference of the (77)Se NMR chemical shifts between Se(SMe)(2) and Se(S(t)Bu)(2). At the same level, the effect of conformational changes on (77)Se shifts were studied for Se(SMe)(2). In the solid state Se(SMe)(2) forms long intermolecular SeS contacts while Se(S(t)Bu)(2) does not. Both compounds exhibit anti-conformations of the methyl and tert-butyl groups with respect to the SeS(2) plane. MP2/LANL2DZ(d) geometry optimizations, single point energy and frequency calculations performed for Se(SMe)(2) show, that syn- (C(s)) and anti-conformers (C(2)) represent minima on the potential energy surface, the latter being by 8 kJ mol(-1) lower in energy than the former. Both conformers are stabilized by intramolecular pi-type n(S(1))-sigma*(Se-S(2)) orbital interactions. The energy of the transition state for the mutual conversion of the two conformers was calculated to be 31 kJ mol(-1) above that of the syn conformer, allowing a rapid interconversion of the two conformers at room temperature. Intermolecular interactions between Se(SMe)(2) molecules were also studied by means of calculations at the MP2/LANL2DZ(d) level. For Se(S(t)Bu)(2) MP2/LANL2DZ(d) geometry optimizations and single point energy calculations revealed a C(2)-symmetric anti- and a C(1) symmetric syn-conformer, the latter being 21 kJ mol(-1) higher in energy than the former. Se(SMe)(2) and Se(S(t)Bu)(2) exchange thiolate groups with other selenium(II) dithiolates, tellurium(II) dithiolates and with thiols, if catalytic amounts of p-CH(3)C(6)H(4)SO(3)H are added.

Journal Article↗
PubMed2004

Effective scoring function for protein sequence design.

We have developed an effective scoring function for protein design. The atomic solvation parameters, together with the weights of energy terms, were optimized so that residues corresponding to the native sequence were predicted with low energy in the training set of 28 protein structures. The solvation energy of non-hydrogen-bonded hydrophilic atoms was considered separately and expressed in a nonlinear way. As a result, our scoring function predicted native residues as the most favorable in 59% of the total positions in 28 proteins. We then tested the scoring function by comparing the predicted stability changes for 103 T4 lysozyme mutants with the experimental values. The correlation coefficients were 0.77 for surface mutations and 0.71 for all mutations. Finally, the scoring function combined with Monte Carlo simulation was used to predict favorable sequences on a fixed backbone. The designed sequences were similar to the natural sequences of the family to which the template structure belonged. The profile of the designed sequences was helpful for identification of remote homologues of the native sequence.

Bacteriophage T4↗
PubMed1990

Four-stranded DNA helices: conformational analysis of regular poly(dT).poly(dA).poly(dA).poly(dT) helices with various types of base binding.

The paper presents results obtained in conformational analysis of homopolymeric four-stranded poly(dT).poly(dA).poly(dA).poly(dT) DNA helices in which the pairs of strands with identical bases are parallel and have a two-fold symmetry axis. All possible models of base binding to yield a symmetric complex have been considered. The dihedral angles of sugar-phosphate backbones and helix parameters, which are consistent with the minima of conformational energy for four-stranded DNAs, have been determined using the results of optimization of conformational energy calculated at atom-atom approximation. Potential energy is shown to depend on the structure of base complexes and on the mutual orientation of unlike strands. Possible biological functions of four-stranded helices are discussed.

Base Composition↗