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At least 325 records · Page 18Linked to original sources
PubMed2000

Dose efficiency and low-contrast detectability of an amorphous silicon x-ray detector for digital radiography.

The effect of dose reduction on low-contrast detectability is investigated theoretically and experimentally for a production grade amorphous silicon (a-Si) x-ray detector and compared with a standard thoracic screen-film combination. A non-prewhitening matched filter observer model modified to include a spatial response function and internal noise for the human visual system (HVS) is used to calculate a signal-to-noise ratio (SNR) related to object detectability. Other inputs to the SNR calculation are the detective quantum efficiency (DQE) and the modulation transfer function (MTF) of the imaging system. Besides threshold detectability, the model predicts the equivalent perception dose ratio (EPDR), which is the fraction of the screen film exposure for which the digital detector provides equal detectability. Images of a contrast-detail phantom are obtained with the digital detector at dose levels corresponding to 27%, 41%, 63% and 100% of the dose used for screen-film. The images are used in a four-alternative forced choice (4-AFC) observer perception study in order to measure threshold detectability. A statistically significant improvement in contrast detectability is measured with the digital detector at 100% and 63% of the screen-film dose. There is no statistical difference between screen-film and digital at 41% of the dose. On average, the experimental EPDR is 44%, which agrees well with the model prediction of 40%.

Equipment Design↗
PubMed1993

Reproduction of correct electrostatic field by charges and dipoles on a closed surface.

A general algorithm based on the Green function theorem has been developed to correctly reproduce electrostatic fields inside a closed space by point charges and point dipoles on the surface surrounding the space. For actual computations, limited numbers of point charges, including charge pairs replacing point dipoles, are enough to approximate the inner fields. As examples, reaction fields were reproduced by the current surface charges and dipoles for the dielectric models, where a monopole, dipole, or quadrupole was individually set at the center in a vacuum sphere surrounded by high dielectric continuum. The potentials due to those reaction fields agree well with the analytical ones. As an application of this method to the analysis of the electronic structure of the active site of a protein, a combination of the continuum dielectric model and ab initio molecular orbital calculation was carried out. Other applications to molecular dynamics and quantum mechanical calculations are also discussed.

Algorithms↗
PubMed1994

Integration of graph theory and quantum chemistry for structure-activity relationships.

The objective of this article is to outline both graph-theoretically based and quantum chemically based structural indices of potential use in quantitative structure activity correlations. We consider graph-theoretical indices such as the connectivity index, topological index, Wiener index and molecular ID indices. Several structural and geometry-dependent indices can be derived from semiempirical and ab initio quantum calculations based on the charge densities, overlap matrices, frontier orbitals, molecular hardness, free valence, density matrices, quantum spectral difference indices, quantum spectral indices and bond matrices. Finally, the use of electrostatic potentials and charge densities for the prediction of reactive sites will be discussed.

Butadienes↗
PubMed2001

Quantal and non-quantal current and potential fields around individual sympathetic varicosities on release of ATP.

The electrical phenomena that occur at sympathetic varicosities due to the release of ATP include spontaneous and evoked excitatory junction potentials (SEJPs and EJPs; recorded with an intracellular electrode) as well as fast and slow excitatory junctional currents (EJCs; recorded with a loose-patch electrode placed over varicosities). The electrical analysis of these transients is hampered by lack of a detailed theory describing how current and potential fields are generated upon the release of a quantum of ATP. Here, we supply such a theory and develop a computational model for the electrical properties of a smooth muscle syncytium placed within a volume conductor, using a distributed representation for the individual muscle cells. The amplitudes and temporal characteristics of both SEJPs and fast EJCs are predicted by the theory, but those of the slow EJCs are not. It is shown that these slow components cannot arise as a consequence of propagation of fast quantal components from their site of origin in the muscle syncytium to the point of recording. The possibility that slow components arise by a mechanism of transmitter secretion that is different from quantal release is examined. Experiments that involve inserting peptide fragments of soluble N-ethylmaleimide-sensitive fusion attachment protein (alpha-SNAP) into varicosities, a procedure that is known to block quantal release, left the slow component of release unaffected. This work provides an internally consistent description of quantal potential and current fields about the varicosities of sympathetic nerve terminals and provides evidence for a non-quantal form of transmitter release.

Adenosine Triphosphate↗
PubMed1998

X-ray quantum limited portal imaging using amorphous silicon flat-panel arrays.

We have measured the linearity, spatial resolution (MTF), noise (NPS), and signal-to-noise characteristics (DQE) of an electronic portal imaging device (EPID) based on an amorphous silicon flat-panel array. The array has a 128 x 128-pixel matrix and each pixel is 0.75 x 0.75 mm2 in dimension so the array covers an area of 96 x 96 mm2. The array acts like a large area light sensor and records the optical signals generated in a metal plate/phosphor screen x-ray detector when the detector is irradiated by a megavoltage x-ray beam. In addition, approximately 0.5% of the total signal is generated by nonoptical processes. The noise measurements show that the device is quantum noise limited with the noise power generated by the x-ray quanta being up to 100 times greater than the noise added by the external readout electronics and flat-panel light sensor itself. However, the flat-panel light sensor does reduce the spatial resolution (compared to a perfect optical sensor with infinitesimal pixel size) because of its moderate pixel size and because optical spread can occur in the transparent glues used to attach the phosphor screen to the flat-panel light sensor. The response of the sensor is very linear and does not suffer from the glare phenomenon associated with TV camera-based EPIDs--characteristics which suggest that the amorphous silicon EPID will be well suited to transit dosimetry. Nevertheless, some limitations need to be overcome before these devices can be used clinically. These include developing larger flat-panel light sensors, the elimination of "noisy" pixels with high dark signal, and improvements in the uniform sensitivity of the sensors. This last requirement is only needed for transit dosimetry applications where it would greatly simplify calibration of the device. In addition, an image acquisition scheme must be developed to eliminate artifacts created by the pulsed x-ray beam generated by linear accelerators. Despite these limitations, our studies suggest that the amorphous silicon EPIDs are very well suited to portal imaging.

Artifacts↗
PubMedDate not supplied

Fast Fourier digital quantum mottle analysis with application to rare earth intensifying screen systems.

The advent of fast Fourier techniques has greatly facilitated the digital analysis of noise power spectra (Wiener spectra) by circumventing the need for the autocorrelation function. We are now able to Fourier analyze film data at about the same rate the microdensitometer-computer system can collect it (1000 points/sec). The new technique has been applied to the analysis of the quantum mottle of several rare earth intensifying screen systems confirming earlier estimates from our pilot studies that such screens are capable of reducing exposure by a factor of about 2 with imaging parameters comparable to those of conventional calcium tungstate systems.

Calcium↗
PubMed1998

An ab initio approach to the understanding of cytochrome P450-ligand interactions.

1. We describe the application of novel ab initio quantum mechanical methods to the study of ligand interactions with cytochrome P450cam (CYP101). 2. We find that our techniques accurately describe the transition from a low-spin state to a high-spin state of the haem Fe3+ on binding of a substrate. Furthermore, our methods correctly predict that a large fraction of low-spin character is retained on binding of an inhibitor. 3. We demonstrate the use of 'computational experiments' to elucidate key features of the mechanism of interaction. This leads us to identify a new mechanism for the suppression of the low- to high-spin transition on binding of an inhibitor, namely the shortening of the bond between the Fe atom and the coordinated S atom of the cysteine axial ligand.

Camphor 5-Monooxygenase↗
PubMed1998

Adaptive streak artifact reduction in computed tomography resulting from excessive x-ray photon noise.

The quality of a computed tomography (CT) image is often degraded by streaking artifacts resulting from excessive x-ray quantum noise. Often, a patient has to be rescanned at a higher technique or at a larger slice thickness in order to obtain an acceptable image for diagnosis. This results in a higher dose to the patient, a degraded cross plane resolution, or a reduced patient throughput. In this paper, we propose an adaptive filtering approach in Radon space based on the local statistical properties of the CT projections. We first model the noise characteristics of a projection sample undergoing important preprocessing steps. A filter is then designed such that its parameters are dynamically adjusted to adapt to the local noise characteristics. Because of the adaptive nature of the filter, a proper balance between streak artifact suppression and spatial resolution preservation is achieved. Phantom and clinical studies have been conducted to evaluate the robustness of our approach. Results demonstrate that the adaptive filtering approach is effective in reducing or eliminating quantum noise induced artifacts in CT. At the same time, the impact on the spatial resolution is kept at a low level.

Artifacts↗
PubMed2000

On site photosynthetic performance of Atlantic green algae.

Photosynthetic performance was measured on site in four common Atlantic green algae, Asparagopsis taxiforme, Valonia utricularia, Caulerpa racemosa and Codium taylori, in Gran Canaria, Canary Islands. The photosynthetic quantum yield was determined with a portable PAM instrument and with a diving PAM in the water column. Solar radiation was measured continuously above and in the water column by means of two three-channel dosimeters, ELDONET (Real Time Computer, Möhrendorf, Germany), in the UV-A, UV-B and PAR ranges. The effective photosynthetic quantum yield was found to be affected by exposure to solar radiation in as short as 15 min but recovered in the shade in most species within several hours. Only A. taxiforme failed to recover completely, and a 30-min exposure caused severe photoinhibition from which the algae recovered only partially. While most of the effect was due to the PAR wavelength range, the UV, and especially the UV-B, range considerably enhanced photoinhibition. In all four species, a significant inhibition was found even at their growth sites in the water column, measured with the diving PAM, at high solar angles.

Chlorophyta↗
PubMed2001

Prediction of the genotoxicity of aromatic and heteroaromatic amines using electrotopological state indices.

In the past decade, electrotopological state (E-state) indices have come into their own as useful descriptors for correlating a variety of physicochemical and biological properties of chemical compounds. Genotoxicity and mutagenicity, however, appear not to have been previously considered. In the present study, the genotoxicity of a set of 95 aromatic and heteroaromatic amines, which has been modeled previously using several sets of parameters, is modeled using E-state indices, both with and without principal components analysis. Parallels are drawn between E-state indices that were important in these models and other types of descriptors found significant in previous studies, thus, shedding light on connections to the molecular mechanism of activity. The best result had a correlation coefficient r = 0.876 and a standard error s< or = 1 log unit. These values are comparable to those in previously published models that were based on topological/geometric or on physicochemical parameters. They are not as good as those for a model based on descriptors derived from extensive quantum mechanical analysis, but E-state indices are much easier to compute.

Amines↗
PubMed1993

Modeling the anticancer action of some retinoid compounds by making use of the OASIS method.

The powerful OASIS (optimized approach based on structural indices set) approach is applied to the anticancer activity of a series of vitamin A analogs. The best three- and four-variable models obtained via the OASIS technique have correlation coefficients of 0.973 vs. 0.990 and standard deviations s2 = 0.11 and 0.05, respectively. The models incorporate the hydrophobicity factor log P, two geometric parameters (topological indices and/or 3-D steric ones), and the molecular dipole moment. For a set of 15 compounds studied here, the activity measured by ED50 was well correlated by models with approximately equal contribution of the through cell membrane transport and the geometric drug-receptor correspondence while weak nonspecific electronic interaction was also found to play some role. Comparison to previous treatments of this data is given and extension to larger sets is discussed.

Antineoplastic Agents↗
PubMed1999

Stereoselective characterization of the 1,4-dihydropyridine binding site at L-type calcium channels in the resting state and the opened/inactivated state.

Via a 3D-QSAR pseudoreceptor modeling approach, atomistic binding site models for pharmacologically active 1,4-dihydropyridines (DHPs) were developed. Applying a training set of pure DHP enantiomers a pseudoreceptor model representing the resting state of voltage-gated calcium channels (VGCCs) was generated by correlating experimental versus predicted free energies of binding (DeltaG degrees). For validation further test set derivatives-not used for receptor generation-were predicted yielding root-mean-square (rms) deviation of 0.532 kcal/mol. Selectivity of the resting state model was checked by using the same DHP training set compounds but experimental data for the inactivated channel mode. Although there was found an almost perfect correlation for the training set, the following free relaxation of the corresponding test set applying a Monte Carlo protocol showed rms of 2.033 kcal/mol, clearly demonstrating the lack of any predicting character of the hybrid model. Taking into consideration 19 additional nifedipine analogues, a further verification of the model was performed. This yielded a good correlation for the 12 training set compounds and a satisfactory prediction for the test set molecules with rms of 0.409 kcal/mol. The generation of a pseudoreceptor model depicting the opened/inactivated state of VGCCs required one single additional residue to achieve a rms of 0.848 kcal/mol for the prediction of the test set derivatives. Since all pseudoreceptor models are composed of the same six amino acid residues-Thr, Phe, Gly, Met, Tyr, Tyr-transition from resting to open/inactivated state may be described by one additional hydrogen bond donor interaction (Thr) at the left-hand side of DHPs. Furthermore, a potential charge-transfer interaction for all electron-deficient 4-phenyl DHPs is postulated, because significant correlation between quantum chemically AM1 (R = 0.91) and RHF 6-31G (R = 0.84) computed LUMO energies and experimentally detected DeltaG degrees exp values was found.

Binding Sites↗
PubMed1997

Digital radiology using active matrix readout of amorphous selenium: theoretical analysis of detective quantum efficiency.

A flat-panel x-ray imaging detector using a layer of amorphous selenium (a-Se) for direct conversion of x rays (to charge) and an active matrix for self-scanned readout is being investigated for digital radiology. A theoretical analysis of the spatial frequency dependent detective quantum efficiency (DQE(f)) of the self-scanned a-Se detector is performed based on a model of signal and noise propagation in a cascaded imaging system. Because of the high intrinsic resolution of a-Se and the pixelated active matrix readout method, such detectors are inherently undersampled and aliasing is present. The presampling modulation transfer function (MTF) and aliased noise power spectrum (NPS) of the detector were used in the analysis of DQE(f). It is proven that the aliased NPS for the self-scanned a-Se detectors is white. Since the shape of DQE(f) is determined by the ratio of MTF squared and the NPS, the shape of DQE(f) follows the square of the presampling MTF of the detector as a result of the white NPS. The analysis also shows that DQE(0) is proportional to the pixel fill factor, i.e., the fraction of each pixel area used for image charge collection. The DQE analysis is applied to detector parameters for three x-ray imaging applications: mammography, chest radiography, and fluoroscopy. The effects of pixel fill factor, imaging geometry (i.e., incident angle of x rays), and various sources of electronic noise on the detector DQE(f) are discussed. Strategies for maximizing detector DQE for each x-ray imaging application are proposed.

Models, Theoretical↗
PubMed1997

Computational enzymology.

Numerical simulations of enzyme reaction mechanisms are beginning to provide quantitative as well as qualitative insights. Methods based on hybrid quantum mechanical/molecular mechanical technique permit the natural inclusion of protein solvation effects. Coupled with modern experimental techniques, the numerical simulations are providing details at the atomic level about how enzyme structure influences its function.

Computer Simulation↗