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PubMed1992

"Live" neuron and optimal learning rule.

A concept of the live unit as an automatic regulation system with a few admissible states areas in the space of states is considered. Energetic profit of oscillatory behavior consisting in the consecutive transitions of system from one admissible states area to another is shown. It is stated, that external disturbances cause the energy consumption of oscillatory system to decrease. On the basis of this concept and some neurophysiological data, the "live" energy-consuming nonlinear three-state neuron model is proposed and the existence of energy optimal generation frequency v(opt) is proved. For the realization of tendency to v(opt) the optimal learning rule is proposed, which provides unsupervised learning and interlinked short-term and long-term memories with forgetting. The model proposed explains the genesis of neural network, is promising in the sense of network self-organization and allows to solve the problem of internal activity in the researches on artificial intelligence.

Biological Clocks↗

PubMed1993

[Radiometabolic therapy of the autonomous thyroid nodule].

The aim of this paper is to synthetically focus on current views on the use of radioiodine for the treatment of hyperthyroidism in single autonomously functioning thyroid nodules (AFN). Radioiodine administration represents a simple and effective alternative to surgical ablation of AFN, especially in elderly patients with small nodules (< 3 cm diameter). Radioiodine is very selectively accumulated in the thyroid, where it can deliver its energy without virtually affecting any other organ. Since its first use in 1942, 131I is (as Na131I) still the radioisotope of choice, due to easy availability and to its peculiar physical characteristics. These include a short half-life (8 days) and a spectrum of radiation (mainly of the beta type) with an optimal energy delivery in the nodule and with low penetration in the surrounding tissue. The effectiveness of radioiodine administration in permanently correcting hyperthyroidism in AFN has been demonstrated in many studies and may reach 80% with a single dose administration. The optimal dose has not been completely defined, but may be empirically calculated taking into account the weight of the nodule (evaluated by scintiscan or ultrasound) and the radioiodine uptake after 24 hours. In our and in many other institutions, indications to radioiodine treatment are currently the following: age > 35-40 years, diameter of the nodule < 3 cm and/or serious general diseases contraindicating surgical treatment. The only absolute contraindication to radioiodine treatment is pregnancy, due to the possible mutagenic effects on the foetus and to the extreme sensitivity of the foetal thyroid to radioiodine after the 10th week of gestation.(ABSTRACT TRUNCATED AT 250 WORDS)

Adult↗

PubMed1978

Structure-activity studies of narcotic agonists and antagonists from quantum chemical calculations.

Three classes of flexible opiates have been studied: 4-phenyl piperdines, methadone and enkephalins. Our results show that low energy conformers of the 4-phenyl piperidines have equatorial phenyl rings and cannot completely overlap with rigid opiates at the receptor. A combination of calculated conformational and electronic properties could account for observed potency differences in meperidine, desmethyl, alpha+, alpha-, beta+ and beta- prodines. Our results also indicate that both meperidine and its reverse ester bind to the receptor in a similar mode with the phi ring in approximmately the same position as the phenyl substituent in 5-phenyl benzomorphans. Conformers of methadone which maximally resemble morphine have very high relative energies. The lowest energy conformer has a partial H-bond between the NH and O=C groups. In this conformation methadone resembles meperidine more than morphine. The electronic structure of all three types of opiates indicate a similar cationic charge distribution around the amine nitrogen and imply that their binding to an anionic receptor site could be similar. The determination of peptide opiate conformations present a challenge of a different order of magnitude than the most flexibe exogenous opiates. Because of the extremely large number of possible conformations, search strategies based on energy optimized conformations alone are not adequate to select plausible receptor site candidates. Other criteria such as consistency with known structure activity data and similarities to rigid opiates must be used. With this rationale, we have predicted and characterized a low energy conformer of Met-enkephalin and D-ala2 Met-enkephalin as a likely candidate at the receptor site. With a modest energy input (deltaE approximately 3 kcal/mole) significant overlap of this conformer with the potent opiate PET was obtained. The tyrosine and phenyalanine side chains and the terminal amine and carboxyl groups play a crucial role in this overlap. It is hoped that this calculation with help establish a template for peptide opiate receptor interactions.

Animals↗

PubMed1984

Metabolism of fowl and turkey spermatozoa at low temperatures.

The rate at which fowl and turkey spermatozoa consumed energy (as ATP) in a glutamate-based medium without glucose decreased with temperature by 75-80% over the range 40 to 5 degrees C. The rate of oxygen utilization of these spermatozoa, as a monitor of their rate of energy production, also decreased by 75-80% over the same range of temperature, although sperm ATP levels remained constant. The rate of glycolysis of fowl spermatozoa decreased by a factor of 20 between 40 and 5 degrees C but remained capable of supporting optimal sperm ATP levels. Turkey sperm glycolysis proceeded extremely slowly and was not capable of supporting optimal ATP levels at any temperature investigated. Turkey, but not fowl spermatozoa, therefore require oxygen to maintain optimal energy levels at all temperatures between 5 and 40 degrees C.

Adenosine Triphosphate↗

PubMed1982

The effect of stride length variation on oxygen uptake during distance running.

Ten recreational runners (mean VO2max 64.7 ml . kg-1 . min-1) underwent a 5-d acclimation period to treadmill running at a 7 min . mile-1 pace (3.83 m . s-1) for 30 min each day. During these runs their freely chosen stride lengths were determined and expressed as a percentage of leg length (%LL). On two subsequent testing days stride length was systematically varied over a range of +/- 20% LL about the freely chosen value. O2 uptake was determined by the Douglas Bag method. All subjects exhibited a stride length of which O2 uptake was minimized, although the individual profiles varied considerably. The mean increases in VO2 were 2.6 and 3.4 ml . kg-1 . min-1 at the short- and long-stride length extremes, respectively. During unrestricted running deviations from optimal stride length caused a mean increase in VO2 of 0.2 ml . kg-1 . min-1. The relatively efficient running patterns used by the subjects during unrestricted running indicate either an adaption to the chosen stride length through training or a successful process of energy optimization.

Adaptation, Physiological↗

PubMedDate not supplied

[Calculations of stability of A and B forms of dA6.dT6 and dG6.dC6 duplexes by molecular mechanics method in an aqueous solution and approximation of the statistical model. Analysis of unusual stability of the dA6.dT6 B form].

The statistical model of the environment for estimating the influence of the aqueous electrolyte solution on the macromolecule has been developed. The energy of the water-fasteners between macromolecule atoms has been calculated. The calculations of A and B form dA6.dT6 and dG6.dC6 duplexes have been made. The unusual stability of B form in dA6.dT6 and their unstability in dG6.dC6 have been analysed. B form duplexes have optimal energy of Van-der-Waals interactions, but a more strained ribose-phosphate backbone, the latter being the reason of its high conformational lability. The aqueous solution stabilizes B form duplexes. The main types of sequence-dependent B form stabilizing interactions are: electrostatic interactions between phosphate groups and bases, the effect of the solvent molecular structure and energy of water fasteners between nucleic bases and ribose-phosphate backbone.

DNA↗

PubMed1989

Transcatheter radiofrequency ablation of atrial tissue using a suction catheter.

Closed chest ablative technique that avoid barotrauma would be attractive for ablation at thin walled cardiac structures, such as the atrial free wall or coronary sinus. Transcatheter radiofrequency (RF) currents produce tissue necrosis the size of which is dependent on the contact between the tissue and the electrode. In order to assess the effects of transvenous RF ablation of atrial free wall using a suction electrode catheter, we delivered in ten dogs, one single unmodulated RF pulse 1.2 MHz, in a unipolar mode, through the distal electrode of a lumen catheter (USCI 8F) (USCI, Billerica, MA USA) located in the right appendage. During the pulse an 80 KPa vacuum depression was applied to the lumen of the catheter. Each pulse had a 10 seconds duration and the mean delivered power was 4.3 +/- 1.4 W. Aortic pressure and electrocardiogram were monitored during the procedure. A right atrial electrophysiological study was performed at the ablated site, at control, after suction application and after RF pulse delivery. The animals were sacrificed after 14 or 21 days. Atrial pacing threshold values decreased after suction application in comparison to control values after the pulse (0.42 +/- 0.06 vs 0.60 +/- 0.23 mA, P less than O.05) but increased after the pulse delivery (2.60 +/- 1.85 mA, P less than 0.01). In contrast, the atrial effective refractory period did not significantly change after suction, nor after RF pulse delivery. Aortic pressure remained unchanged throughout the procedure. Complex arrhythmias were not observed during or after RF pulse delivery. One dog died suddenly at the first day after ablation, but this death was most probably unrelated to RF ablation. Anatomic lesions had a length of 8.8 +/- 3.3 mm, a width of 4.6 +/- 2.5 mm and a depth of 3.6 +/- 1.1 mm. They were transmural in nine of the ten dogs but without atrial wall perforation in any case. Lesions suggesting tissue volatilization were present in four dogs. These results demonstrate that low energy RF currents delivered with a suction electrode catheter can produce transmural necrosis of free wall, without risk of perforation. Such ablative technique would be of interest for ablation of right sided accessory pathways or atrial ectopic foci. Further experimental data are required in order to define the optimal energy level required to avoid tissue volatilization.

Animals↗

PubMed2006

A quantum chemical study of the mechanism of action of Vitamin K carboxylase (VKC) III. Intermediates and transition states.

A reaction path including transition states is generated for the Dowd mechanism [P. Dowd, R. Hershlne, S.W. Ham, S. Naganathan. Vitamin K and energy transduction: a base strength amplification mechanism. Science 269 (2005) 1684-1691] of action for Vitamin K carboxylase (VKC) using quantum chemical methods (B3LYP/6-311G**). VKC, an essential enzyme in mammalian systems, catalyzes the conversion of hydroquinone form of Vitamin K to the epoxide form in the presence of oxygen. An intermediate species of the oxidation of Vitamin K, an alkoxide, acts apparently to abstract the gamma hydrogen from specifically located glutamate residues. We are able to follow the Dowd proposed path to generate this alkoxide species. The geometries of the proposed model intermediates and transition states in the mechanism are energy optimized. We find that the most energetic step in the mechanism is the uni-deprotonation of the hydroquinone - once this occurs, there is only a small barrier of 3.5kcal/mol for the interaction of oxygen with the carbon to be attacked - and then the reaction proceeds downhill in free energy to form the critical alkoxide species. The results are consistent with the idea that the enzyme probably acts to facilitate the formation of the epoxide by reducing the energy required to deprotonate the hydroquinone form.

Carbon-Carbon Ligases↗

PubMedDate not supplied

The influence of Li+, Na+, Mg2+, Ca2+, and Zn2+ ions on the hydrogen bonds of the Watson-Crick base pairs.

The interaction of mono- and divalent metal ions with the nucleic acid base pairs A:T and G:C has been studied using ab initio self-consistent field Hartree-Fock computations with minimal basis sets. Energy-optimized structures of the two base pairs with a final base-base distance of L = 10.35 A have been determined and were further used in calculations on ternary complexes Mn+ - A:B together with previously computed coordination geometries of the cations at adenine (Ade), thymine (Thy), and guanine (Gua). Besides the binding energy of the various metal ions to the base pairs, changes in the stability of the H bonds between Ade and Thy or Gua and Cyt have been determined. Polarization effects of the metal ion on the ligand turned out to increase the binding between complementary bases. Regardless of the metal species, cation binding to Gua N(3) and Thy O(2) leads to a special increase in H-bond stability, whereas binding to Ade N(3) changes the H-bond stability least. Situated in between are the stabilizing effects caused by Gua and Ade N(7) coordination. A remarkable relation between the stability of the H bond and the distance from metal binding site to H bonds was found. This relationship has been rationalized in terms of partial charges of the atoms participating in H bonding, which can reveal the trend in the electrostatic part of total H bond energy. It can be shown that a short distance between coordination site and acceptor hydrogen increases the H-bond strength substantially, while a long distance shows minor effects as supposed. On the other hand, the opposite effect is observed for the influence of the distance between binding site and donor atom. A comparison of our findings with a new model of transition metal ion facilitated rewinding of denatured DNA proposed by S. Miller, D. VanDerveer, and L. Marzilli is given [(1985) J. Am. Chem. Soc. 107, 1048-1055].

Base Composition↗

PubMed1998

Monitoring the local electrogram at the ablation site during radiofrequency application for common atrial flutter.

Recent studies have suggested that the attenuation of the local electrogram amplitude recorded from the ablation electrode during radiofrequency (RF) application predicts lesion growth. This study examined the time course of local electrogram amplitude during ongoing RF delivery in patients with common atrial flutter (AFl). In 71 patients with AFl. RF energy was applied to the anatomical isthmus. Termination of AFl was noted during 68 of 625 applications of RF energy. The changes in local atrial electrogram amplitude observed at all successful sites were analyzed. With increasing duration of the RF delivery, the electrogram amplitude decreased exponentially to reach a steady state within a mean duration of 17+/-3 sec, which was significantly longer than that of the steady-state temperature. The average decrease in the amplitude was 67+/-13%. In 16 patients in whom an increase in the power of RF energy had resulted in AFl termination, there was a dose-response relationship between the power and the amplitude decrease. The decrease in local electrogram amplitude appears to be a reliable marker for the efficacy of tissue heating and may be useful as an endpoint for individual applications. Local electrogram monitoring may offer an optimal energy strategy in AFl ablation.

Atrial Flutter↗

PubMed1984

The solvation contribution to the binding energy of DNA with non-intercalating antibiotics.

The influence of the solvent on the binding energies to DNA of six non-intercalating antibiotics - netropsin, distamycin-3, distamycin-2, SN 18071, berenil and stilbamidine - is evaluated by combining the effect of the first hydration shell with that of bulk water. The first effect is computed by a methodology based on a spherical/point dipole model of water and limited to electrostatic interaction energies. Hydration shells are obtained which are energy optimized with respect to both water-solute and water-water interactions for the complexes and for the isolated DNA oligomers and ligands. The method allows even very large complexes to be studied in reasonable computation times. The second effect is introduced via a cavity treatment. It is shown that if the vacuum interaction energies already predict correctly the preference of the ligands for the minor groove of AT sequences of B-DNA, the introduction of the solvation effect is indispensable for reproducing the order of affinity of the ligands and for bringing the values of the complexation energies into close agreement with experimental data.

Anti-Bacterial Agents↗

PubMed1987

Sutureless bowel anastomosis using Nd:YAG laser.

Small bowel anastomoses were performed without sutures by using the Nd:YAG laser to produce welded enterotomies. Optimal energy levels for contact and noncontact laser were determined. Anastomoses produced using five target energy levels between 100 and 500 J were examined. Short-term anastomotic strength of these enterotomies was measured 1 min after the welding. Bursting pressure of the laser welded enterotomies was compared to the bursting pressure of traditional two-layer, inverting, interrupted sutured bowel anastomoses. The overall mean bursting pressure of non-contact-welded enterotomies was 50.6 mmHg. Optimal laser settings determined in this initial phase were then used to produce anastomoses in rabbits which are recovered postoperatively for 1 or 2 weeks in order to examine long-term viability and integrity of the anastomoses. All chronic rabbit preparations recovered without complication. The mean bursting pressure was 200 mmHg, not significantly different from that of uncut bowel or two-layer sutured anastomosis.

Anastomosis, Surgical↗

PubMed1989

Molecular modeling of calmodulin: a comparison with crystallographic data.

Two methods of side-chain placement on a modeled protein have been examined. Two molecular models of calmodulin were constructed that differ in the treatment of side chains prior to optimization of the molecule. A virtual bond analysis program developed by Purisima and Scheraga was used to determine the backbone conformation based on 2.2 angstroms resolution C alpha coordinates for the molecules. In the first model, side chains were initially constructed in an extended conformation. In the second model, a conformational grid search technique was employed. Calcium ions were treated explicitly during energy optimization using CHARMM. The models are compared to a recently published refined crystal structure of calmodulin. The results indicate that the initial choices for side-chains, but also significant effects on the main-chain conformation and supersecondary structure. The conformational differences are discussed. Analysis of these and other methods makes possible the formulation of a methodology for more appropriate side-chain placement in modeled proteins.

Amino Acid Sequence↗

PubMed1994

Prediction of the positioning of the seven transmembrane alpha-helices of bacteriorhodopsin. A molecular simulation study.

We have applied a search strategy for determining the optimal packing of protein secondary structure elements to the rotational positioning of the seven transmembrane helices of bacteriorhodopsin. The search is based on the assumption that the relative orientations of the helices within the bundle are conditioned principally by inter-helix side-chain interactions and that the extra-helical parts of the protein have only a minor influence on the bundle conformation. Our approach performs conformational energy optimization using a predetermined set of side-chain rotamers and appropriate methods for sampling the conformational space of peptide fragments with fixed backbone geometries. The final solution obtained for bacteriorhodopsin places each of the seven helices to a precision of a few degrees in rotation around the helical axis and to a few tenths of an ångström in translation along the helical axis with respect to the best experimental structure obtained by electron diffraction, except for helix D, where our results support the suggestion that this helix should be displaced along its axis toward its N terminus. The perspectives of such an approach for the determination of the structures of other transmembrane helical bundles are discussed.

Bacteriorhodopsins↗

PubMed2004

The effects of connectivity, coherence, and trapping on energy transfer in simple light-harvesting systems studied using the Haken-Strobl model with diagonal disorder.

The problem of electronic energy transfer in a network of two-level systems coupled to a single trapping site is investigated using a simple Haken-Strobl model with diagonal disorder. The goal is to illustrate how the trapping time T(trap), coherence time T(d), and molecular topology all affect the overall efficiency of a light-harvesting network. Several issues are identified that need to be considered in the design of an optimal energy transfer network, including the dephasing-induced decoupling the trap from the rest of the network, the nonlinear dependence of trapping rate on the coherence time, and the role of network size and connectivity in determining the effect of the coherence time on efficiency. There are two main conclusions from this work. First, there exists an optimum combination of trapping time and coherence time, which will give the most rapid population transfer to the trap. These values are not in general the shortest trapping time and the longest coherence time, as would be expected based on rate equation models and/or simple considerations from previous analytical results derived for the Haken-Strobl model in an infinite system. Second, in the coherent regime, where T(d) is longer than the other relevant timescales, population trapping in a finite system can be suppressed by quantum interference effects, whose magnitude is sensitive to the molecular geometry. Suggestions for possible methods of observing such effects are discussed. These results provide a qualitative framework for quantum coherence and molecular topology into account for the design of covalent light-harvesting networks with high energy transfer efficiencies.

Journal Article↗

PubMed1993

Design of a microwave system for endoscopy: an experimental study of energy, tissue contact, and hemostatic efficacy.

BACKGROUND: A microwave generator and delivery system for endoscopic use was built. Using a 650-W, 2450-MHz magnetron, 0-160 W were generated from the tip of a 180-cm flexible coaxial cable (2.1 mm diameter). METHODS: Three methods of achieving hemostasis with microwaves were identified studying standard bleeding canine ulcers: (1) interstitial method: inserting the coaxial tip into the tissue and heating slowly until bleeding stopped; (2) contact method: tip held in contact, light pressure applied; (3) noncontact method: microwave-induced sparking (dielectric breakdown) with tip held 1 mm from tissue. RESULTS: Studies of optimal energy levels for hemostasis showed that high power (70 W) noncontact methods required significantly less energy to stop bleeding than contact or interstitial methods. The noncontact method was more effective than the contact method, stopping 20 of 20 bleeding ulcers vs. 10 of 20 (P < 0.001) and was more rapidly effective causing less tissue damage (P < 0.05) than the interstitial method. CONCLUSIONS: In a randomized comparison using a non-contact method, microwave coagulation was superior (P < 0.001) to a polidocanol 1% + adrenaline 1:10,000 injection and control treatment stopping 40 of 40 vs. 0 of 20 and 0 of 20 standard bleeding ulcers. Microwaves stopped bleeding from 10 of 10 severed mesenteric vessels, whereas injection was ineffective (0 of 10, P < 0.001). Microwaves look promising for hemostasis at flexible endoscopy.

Animals↗

PubMed1975

Work organization of heavy load handling in India.

The physical work rate, the energy and the cardiac costs of twenty-seven young male workers from the eastern part of India in five groups handling loads of about 30, 60, 75, 90, and 125 kg, respectively, were ascertained with the objective to rationalize the rate of work based on the physiological responses of the workers. The mean rate of usual work of the groups (I to V) was 4,715, 8,020, 7,350, 6,100, and 7,600 kg-m/min, respectively, which was considered to be extremely heavy. From the mean values of all the groups for the average work pulse rate of 143.1 beats/min, the recovery-pulse-sum of 119 beats for the first five minutes of recovery, the first and third minute recovery pulses of 127 and 114, respectively, the oxygen-pulse of 0.25 ml/pulse/kg, and the energy cost of 9.1 kcal/min, it was suggested that excepting the first group, the workers were working at a level much higher than the 50% level of their maximal working capacity. The simple and multiple linear correlation coefficients between the rate of work and the various physiological parameters were significant and different linear regression equations were suggested. In conclusion, for extremely heavy types of work in India, 1,200 kcal as the net optimal energy output in an 8-hr working day is suggested.

Adult↗

PubMed2003

Thermolysis of vic-dihydroxybacteriochlorins: effect of the nature of substrates in directing the formation of chlorin-chlorin dimers with fixed and flexible orientations and their preliminary in vitro photosensitizing efficacy.

The thermolysis products obtained by refluxing a series of vic-dihydroxychlorins in o-dichlorobenzene are characterized. Depending on the nature of substrates, this methodology provides an access for novel carbon-carbon linked chlorin-chlorin dimers and chlorin-porphyrin dimers with fixed and flexible orientations. The configuration of the linkers in the symmetrical and unsymmetrical dimers was confirmed by extensive NMR (COSY, ROESY) and molecular modeling studies. The molecular modeling studies of the energy-optimized dimers with flexible orientation confirmed that one of the chlorin units of the dimeric structure is tilted toward the opposite ring as evident by the shielding effect in the resonances of some of the protons in the (1)H NMR spectroscopy. Among the dimers with fixed orientation, compared to the free-base analogues, the related mono- and di-Zn(II) complexes produced a decreased fluorescence intensity, suggesting a possibility of the faster energy transfer via intersystem crossing (ISC) in the metalated derivatives than the corresponding free-base analogues to produce the corresponding excited triplet states. The photosensitizing efficacy of the monomers and the related dimers was also compared in radiation-induced fibrosarcoma (RIF) tumor cells at variable drug/light doses. In preliminary screening, compared to monomers, the corresponding carbon-carbon linked dimers produced enhanced photosensitizing efficacy.

Dimerization↗