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PubMed1995

Optimal truncation of defibrillation pulses.

The statement that the optimal pulse for defibrillation has not yet been discovered implies that an ideal pulse exists, but that it is different in shape, duration, and energy as compared to pulses of today. The optimum pulse is that which can defibrillate with lowest energy. Reduction of energy can be reached twofold: by looking for a pulse duration with lowest energy threshold, and by finding the optimal truncation with lowest refibrillating effect. Assuming that there is also a rheobase in defibrillation below which no defibrillating but probably a refibrillating effect exists, the exponential pulse should be truncated if it intersects with the rheobase. Combining the fundamental law of electrostimulation with this boundary condition allows for the mathematical solution of the above problem of optimal energy. Defibrillation can be optimized with respect to pulse duration or tilt and to energy efficiency. The most important parameter in determining other optimized parameters such as output capacitor is the chronaxie. The calculations reveal that the "concept of constant energy" does not accurately describe defibrillation, that today's implantable cardioverter defibrillator devices possess refibrillating tilts, that pulse durations should be programmed to values between 4 and 10 msec, and that smaller output capacitors around 30 microF would minimize the energy requirements. Whether optimized monophasic pulses are inferior or equal to biphasic pulses needs further experimental studies.

Defibrillators, Implantable↗

PubMed1995

Optimal truncation of defibrillation pulses.

Animals↗

PubMed2000

Fat intake of children in relation to energy requirements.

The optimal fat intake for children is discussed in light of their energy requirements. Total energy requirements were estimated from doubly labeled water studies of total energy expenditure (TEE) and the energy cost of growth. Basal metabolic rates (BMRs) were calculated from weight by using the equations of Schofield et al or by indirect calorimetry. Activity energy expenditure and physical activity levels were calculated as TEE - BMR and TEE/BMR, respectively. Weight-specific energy requirements for maintenance and growth changed inversely to the increased energy needed for physical activity in healthy, active children. The total energy requirements of infants increased from 1.4 MJ/d at 1 mo to 4.0 MJ/d at 24 mo. The energy cost of growth decreased sharply from 37-38% to 2% of the total requirement during the first 24 mo of life. Energy requirements increased from 4 MJ/d at 2 y to 11 MJ/d at 18 y in girls and from 5 to 15 MJ/d in boys. The energy cost of growth varied between 1% and 4% of total energy requirements in childhood and adolescence. The current recommendation of 30% of energy from dietary fat for children aged >2 y is sufficient for adequate growth. Lower fat intakes may be associated with inadequate vitamin and mineral intakes and increased risk of poor growth. Diets higher in fat may lead to higher energy intakes and higher body fat, although available data for children are conflicting. Beyond infancy, children can meet their energy needs for maintenance, physical activity, and growth from a diet providing 30% of energy from fat.

Adolescent↗

PubMed1995

Quantum chemical studies employing an ab initio combination approach on the binding of the bis-benzimidazole Hoechst 33258 to the minor groove of DNA.

Ab initio calculations (Hartree-Fock) using the 3-21G and the STO-3G Gaussian basis sets were performed on the sequence selective minor groove binding bis-benzimidazole Hoechst 33258. Geometry optimized conformations, energies and distribution of electrostatic charges within the molecule were derived. The binding of the optimized conformations of the drug to both alternating and non-alternating (AT)n sequences was studied.

Base Sequence↗

PubMed1997

Theoretical studies using an ab initio and molecular modelling combination method on the binding of sequence recognition altered bis-benzimidazoles to the minor groove of DNA.

Ab initio calculations (Hartree-Fock) using the 3-21G and the STO-3G Gaussian basis sets were performed on synthetic analogues of the minor groove binding bis-benzimidazole Hoechst 33258 designed to exhibit altered sequence recognition. Geometry optimized conformations, energies and distribution of electrostatic charges within the molecule were derived. The binding of the optimized conformations of the drug to both alternating and non-alternating (AT)n and (GC)n sequences were studied.

Binding Sites↗

PubMed1996

Iontophoresis of indocyanine green and monastral blue B for gonioscopic diode laser sclerectomy.

Ab interno gonioscopic diode laser sclerectomy should allow the creation of a filtration fistula in glaucoma treatment using light energy in the near infrared range. Diode laser sclerectomy can be facilitated by dying the sclera to optimize laser energy absorption at the appropriate wavelength. Indo-cyanine green (ICG) and Monastral Blue B (MBB) are two dyes that have their peak absorptions in the near infrared region. This study determined the feasibility of ICG and MBB iontophoresis in human cadaver sclera and transconjunctivally in rabbits in vivo. MBB was unable to achieve full-thickness scleral staining in either model. ICG was able to penetrate 400 microns in human cadaver sclera and approximately 500 microns transconjunctivally in rabbit sclera in vivo.

Animals↗

PubMed1993

The conformational analysis of methyl beta-xylobioside: effect of choice of potential functions.

In order to determine the effect of the choice of potential function used in the conformational analysis of a carbohydrate, the NMR spectrum of methyl beta-xylobioside [beta-D-Xyl-(1-->4)-beta-D-Xyl-(1-->O)-Me] was interpreted using calculated J13C-H coupling constants and nuclear Overhauser effects for protons across the anomeric linkage. Conformational flexibility was described by calculating average phi and psi angles, and estimating their standard deviations. ECEPP2, ECEPP83, and HSEA potentials were used in the first series of calculations. The calculated coupling constants and nuclear Overhauser effects were averaged over the Boltzmann distribution of conformations of the disaccharide in which the entire phi, psi space was scanned in ten-degree steps while retaining fixed bond distances and angles in the remainder of the molecule. In the second series of calculations, MM2, MM2CARB, and PCILO parameters were used to calculate conformational energies. Conformational optimization was done. The effect of temperature and solvent on the calculated coupling constants was negligible. Calculated properties from conformations whose energies were based on the ECEPP parameters gave the best agreement with experiment. Exploration of the conformational space in breadth rather than on a detailed level of full optimization appears to be a preferable course of action.

Carbohydrate Conformation↗

PubMed1994

Optimization of beam parameters for dual-energy digital subtraction angiography.

Dual-energy digital subtraction angiography (DSA) is immune to the misregistration artifacts which plague conventional temporal subtraction DSA. However, since the signal-to-noise ratio (SNR) of dual-energy DSA is lower than temporal subtraction it is important to optimize the dual-energy technique with respect to the SNR. This study investigates the optimization of x-ray exposure parameters for the low- and high-energy x-ray beams, drawing upon our experience with dual-energy DSA studies in 20 cardiac patients. It is shown that the SNR is optimized, with respect to patient exposure, when the image intensifier (II) exposure for the high-energy beam is approximately 5 times higher than the low-energy beam. The unequal distribution of exposure between the low- and high-energy beams is achieved by selecting different video apertures for the two beams, and is therefore referred to as the "dual-aperture" technique. The dual-aperture technique achieves the same SNR as the single-aperture technique (which uses equal II exposures for the two beams) with 45% less patient exposure. In addition, the dual-aperture technique enhances the ability to maintain an optimum low-energy kVp, which increases the dual-energy signal amplitude. The optimum high-beam filter thickness for use with the dual-aperture approach is determined. The optimum filter thickness, which is dependent upon the desired tube loading, is found to range from 1.3 to 2.0 mm Cu for tube loads ranging from 188 to 688 J/beam pair.

Adult↗

PubMed1991

The binding of prototype lexitropsins to the minor groove of DNA: quantum chemical studies.

Ab initio calculations (Hartree-Fock) using the 6-31 G basis set have been performed on two prototype lexitropsins or information-reading molecules. The latter are DNA minor groove binding agents related to the A.T recognizing netropsin in which each of the two N-methylpyrrole moieties is replaced in turn by 1-methylimidazole and which thereby confers the property of recognizing G.C sites.Ab initio treatment was possible by examining composities of separate non-conjugated segments of the molecules. Geometry optimized conformations, energies and distribution of electrostatic charges within the molecules were derived. The ab initio derived parameters of the geometry optimized conformations of these lexitropsins were used to interpret their interaction with different sequences within the minor groove of B-DNA.

Base Sequence↗

PubMed1983

Thermodynamic efficiency of microbial growth is low but optimal for maximal growth rate.

Thermodynamic efficiency of microbial growth on substrates that are more oxidized than biomass approaches 24%. This is the theoretical value for a linear energy converter optimized for maximal output flow at optimal efficiency. For growth on substrates more reduced than biomass, thermodynamic efficiencies correspond to those predicted for optimization to maximal growth rate (or yield) only.

Bacteria↗

PubMed2005

Operational strategies for an activated sludge process in conjunction with ozone oxidation for zero excess sludge production during winter season.

A pilot-scale activated sludge system coupled with sludge ozonation process was operated for 112 days of a winter season without excess sludge wasting. The concept of this process is that the excess sludge produced is first disintegrated by ozone oxidation and then recirculated to a bioreactor in order to mineralize the particulate and soluble organic compounds. The basis of operation was to determine either the optimal amount of sludge in kg SS ozonated each day (SO) or the optimal ozonation frequency under the variable influent chemical oxygen demand (COD) loading and temperature conditions, since the ozone supply consumes costly energy. The optimal SO was obtained using the theoretically estimated sludge production rate (SP) and experimentally obtained ozonation frequency (n). While the SP was mainly subject to the COD loadings, sludge concentration was affected by the temperature changes in winter season. The optimal n was observed between 2.5 and 2.7 at around 15 degrees C, but it was doubled at 10 degrees C. Mixed liquor suspended solids (MLSS) concentration was leveled off at around 5000 mg/L in bioreactor at 15 degrees C, but the volatile fraction of MLSS was fixed around 0.7 indicating that there was no significant inorganic accumulation. Suspended solids (SS) and soluble COD in effluents kept always a satisfactory level of 10 and 15 mg/L with sufficient biodegradation. It was recommended to apply a dynamic SO under variable influent COD loadings and temperature conditions to the activated sludge system without excess sludge production for saving energy as well as system stabilization.

Biodegradation, Environmental↗

PubMed1999

Waveforms of external defibrillators: analysis and energy contribution.

BACKGROUND AND OBJECTIVE: Defibrillation is the most important therapy for terminating ventricular fibrillation in cardiac arrest patients. In addition to performing defibrillation at the earliest possible time, appropriate pulse energy and optimal waveform seem to be crucial for success. Emergency medical service personnel use different defibrillators and rely on their similarity of energy content. This study examined the true pulse energy content and waveform of 17 commonly used defibrillators. METHODS AND RESULTS: Defibrillation energies were selected to be 30, 200 or 360 J and defibrillators were discharged into test resistors, simulating transthoracic impedances of 25, 50 or 100 Ohms. Pulse energy deviated by up to +23% or -29% from the selected energy. Pulse energy within the initial 8 ms ranged from 90 to 30% of total pulse energy. Fourteen defibrillators utilising damped sinusoidal waveforms produced a monophasic pulse when discharged into resistances of 50 Ohms and 100 Ohms. CONCLUSIONS: Defibrillators used at the same energy settings do not necessarily produce the same defibrillation pulse energy. All but one defibrillator actually use monophasic waveforms, leaving the potential advantage of biphasic waveforms unused. Energy accuracy of defibrillators needs to be improved, and biphasic waveforms should be used more.

Calibration↗

PubMed2002

Free-energy contributions to complex formation between botulinum neurotoxin type B and synaptobrevin fragment.

Free-energy terms that contribute to complex formation between the catalytic domain of botulinum neurotoxin type B (BoNT/B-L(C)) and a 36-residue synaptobrevin fragment were estimated by using a combination of microscopic simulations and continuum methods. The complex for a non-hydrolyzed substrate was calculated by optimizing an energy function applied to the X-ray co-crystal structure of BoNT/B-L(C) bound with reaction products from a cleaved synaptobrevin peptide, refined to high crystallographic thermal factors. The estimated absolute binding affinity of the simulation structure is in good qualitative agreement with the experimental free energy of Michaelis complex formation, given the approximations of the model calculations. The simulation structure revealed significant complex stabilization from the hydrophobic effect, while the electrostatic cost of releasing water molecules from the interface determined to be highly unfavorable. By partitioning the total electrostatic and hydrophobic terms into residue free-energy contributions, a binding-affinity 'signature' for synaptobrevin was developed from the optimized conformation. The results demonstrate the effect of substrate length on complex formation and identify a peripheral high-affinity binding site near the N-terminal region that might initiate cooperative activation responsible for the large minimal substrate length requirement. The so-called SNARE motif is observed to contribute negligible free energy of binding.

Binding Sites↗

PubMed2002

Comparative sequencing of nucleic acids by liquid chromatography-tandem mass spectrometry.

An algorithm was developed for the computer-aided interpretation of fragment ion spectra from collision-induced dissociation of multiply charged oligodeoxynucleotide ions generated by electrospray ionization. The method compares the experimental spectrum to the m/z values predicted by employing established fragmentation pathways from a known reference sequence. The closeness of matching between the measured spectrum and the predicted set of fragment ions is characterized by the fitness, which takes into account the difference between measured and predicted m/z values, the intensity of the fragment ions, the number of fragments assigned, and the number of nucleotide positions not covered by fragment ions in the experimental spectrum. Smaller values for the fitness indicate a closer match between measured spectrum and predicted m/z values. To substantiate the identity of investigated sequence and reference sequence, or to identify point mutations or insertions/deletions, the reference sequence is systematically varied by incorporating all four possible nucleotides A, T, G, and C at each position in the sequence followed by identification of the correct sequence by the lowest fitness value. Collision energy was shown to have a major impact on the interpretability of the tandem mass spectra by the comparative sequencing algorithm, and the optimal collision energy depended on the length of the fragmented oligodeoxynucleotide. The analytical system was successfully applied to verify DNA sequences as well as to detect and localize point mutations or insertions/deletions in 5-51-mer oligodeoxynucleotides.

Algorithms↗

PubMed2003

Bone mineral content and soft-tissue assessment in limb segments by dual-energy X-ray absorptiometry: optimal scan speed and pixel size.

The aim of this study was to define the best scanning parameters to assess bone mineral content (BMC) and bone mineral density (BMD) in specific dual-energy X-ray absorptiometry (DXA) applications, such as those encountered in orthopedics for the measurements of the peripheral skeleton. To simulate soft tissues and bones in a limb, we used simple phantoms made with plastic bottles (500 mL and 1500 mL) filled with tap water and cylinders of hydroxyapatite (HAP) powder set in a polymer at various concentrations (range, 0.150-1.500 g HAP/cm3). Data obtained from 204 measurements of these phantoms with different scanning speeds and pixel sizes showed that the best compromise for obtaining precise measurements in the shortest scan time was a scanning speed of 50 mm/s and a pixel size of 1.5 mm x 1.5 mm.

Absorptiometry, Photon↗

PubMed1999

Designing potential energy functions for protein folding.

By following a consistent line of physical reasoning, some fundamental understanding about the foldability of proteins has been achieved. In recent years, this has led to the development of a number of successful algorithms for optimizing potential energy functions for folding protein models. The differences between the folding mechanisms of simple, contact-based lattice proteins and more traditional, realistic protein models, however, still call for further development of the potentials in addition to the optimization approaches.

Algorithms↗

PubMed2004

Automated de novo sequencing of nucleic acids by liquid chromatography-tandem mass spectrometry.

We present the first global computer-aided sequencing algorithm for the de novo determination of short nucleic acid sequences. The method compares the fragment ion spectra generated by collision-induced dissociation of multiply charged oligodeoxynucleotide-ions to the m/z values predicted employing established fragmentation pathways from a known reference sequence. The closeness of matching between the measured spectrum and the predicted set of fragment ions is characterized by the fitness, which takes into account the difference between measured and predicted m/z values, the intensity of the fragment ions, the number of fragments assigned, and the number of nucleotide positions not covered by fragment ions in the experimental spectrum. Smaller values for the fitness indicate a closer match between the measured spectrum and predicted m/z values. In order to find the sequence most closely matching the experimental spectrum, starting from a given nucleotide composition all possible oligonucleotide sequences are assembled followed by identification of the correct sequence by the lowest fitness value. Using this concept, sequences of 5- to 12-mer oligodeoxynucleotides were successfully de novo determined. High sequence coverage with fragment ions was essential for obtaining unequivocal sequencing results. Moreover, the collision energy was shown to have an impact on the interpretability of tandem mass spectra by the de novo sequencing algorithm. Experiments revealed that the optimal collision energy should be set to a value just sufficient for complete fragmentation of the precursor ion.

Algorithms↗

PubMed2002

Identification and quantification of polar naphthalene derivatives in contaminated groundwater of a former gas plant site by liquid chromatography-electrospray ionization tandem mass spectrometry.

A liquid chromatography (LC) method followed by electrospray ionization (ESI) and tandem mass spectrometry (MS-MS) was developed for the quantification of acidic naphthalene derivatives in the concentration range 0.1 to 100 microg/l without excessive sample preparation. For optimal sensitivity the LC-MS-MS measurements were performed recording mass fragmentation by collision induced dissociation in the multiple reaction mode. The collision energy was optimized for every analyte. The matrix effects of the sample were investigated by spiking standards of 1-naphthoic acid with humic acid (HA) and with calcium chloride. While HA decreased the signal intensity an increase was observed in the presence of calcium chloride. For the investigated groundwater samples of a tar oil contaminated site a complete separation of the analytes from the sample matrix by reversed-phase separation could be obtained. The absence of matrix effects on quantification results was confirmed by comparison of results based on external calibration with those based on standard addition of the analytes to a groundwater sample. In four groundwater samples of the contaminated site naphthalene derivatives like 1-naphthoic acid, 2-naphthoic acid, 1-naphthylacetic acid, 2-naphthylacetic acid, 1-hydroxy-2-naphthoic acid, 2-hydroxy-3-naphthoic acid, and naphthyl-2-methylenesuccinic acid have been detected.

Chromatography, Liquid↗