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PubMed1991

Fractal and chaotic dynamics in nervous systems.

The chaotic aspects of brain structure and dynamics have been discussed. The relation of chaos to fractal processes in the brain from the neurosystems level down to the molecule has been explored. It is found that chaos appears to play an integral, though not necessarily exclusive role in function at all levels of organization from the neurosystems to the molecular and quantum levels. An interesting consequence involving the possible interface between chaotic dynamics and quantum physics has been discussed because of its potential significance is resolving several of the most intractable conceptual problems to do with computability, the brain and the mind (Blakemore and Greenfield, 1987; Hooper and Teresi, 1987; Rose, 1973; Searle, 1979; Penrose, 1986, 1989).

Action Potentials↗
PubMed1985

Profiles of evoked release along the length of frog motor nerve terminals.

In order to determine the relative probability of evoked transmitter release from different parts of frog motor nerve terminals, a technique has been developed in which single quantum end-plate potentials (e.p.p.s) are recorded by two intracellular electrodes, located at opposite ends of identified junctions. The log of the ratio of the amplitudes recorded simultaneously at the two electrodes is a linear function of the distance of the site of origin of the event from each of the two electrodes. Using online computer data acquisition and analysis, and current pulses at known locations for spatial calibration, it is possible to localize the site of single quantum e.p.p.s to within +/- 10-20 micron. Using the frog cutaneous pectoris neuromuscular preparation and a low calcium, high magnesium Ringer solution to ensure mostly single quantum events and failures, several thousand responses were recorded from each junction, allowing construction of a profile of the numbers of single quantum events arising from each portion of the junction. By comparison of junctional morphology and release profiles, it is possible to construct a probability of release per unit length profile for the entire junction. This technique has several advantages over localization of release events by measurements of extracellular synaptic currents. It was found that, for most junctions, the central 60-90% of the terminal exhibited relatively uniform probability of release, with highest levels typically near the point where the axon first contacted the muscle fibre, or in regions with many short terminal branches. However, no instances have been found in which a small region of terminal (10% or less) showed extraordinarily high release levels (30-50% of the total release from the junction). Characteristically, but not invariably, there is reduced release near the ends of terminal branches, especially the longer branches, where release per unit length could be as little as 5-10% of that in proximal portions. Some junctions had large regions of terminal that released very little transmitter. These also showed multiple myelineated axonal inputs, and may have been polyneuronally innervated junctions in which one of the inputs was much weaker than the other.

Animals↗
PubMed1995

Theory of electrostatic interactions in macromolecules.

In the past year, substantial progress has been made in the modeling of electrostatic interactions in biomolecules. This review highlights advances in the following areas: first, the efficient computation of long-range electrostatic interactions in detailed molecular simulations; second, the application of the Poisson-Boltzmann electrostatic model in conformational analysis; third, the application of the Poisson-Boltzmann model in quantum chemistry calculations; fourth, the development of atomic parameters; and finally, the modeling of ionization equilibria in proteins.

Computer Simulation↗
PubMedDate not supplied

[Cell molecular computer. VII. Cell biophysics and realistic or information physics (1)].

Living organisms measure many parameters in order to have orientation in the outer medium. That is why biophysics cannot use the ordinary laws of physics and must take into account the influence on the phenomena to be studied not only of a measurement but also of a calculation process in the real physical and biophysical device predicting the future. Science taking into account the effects of the calculating process-realistical or informative (RI) physics-has different (laws) for different times, distances and numbers of measuring and predicting parameters. RI-physics deals with unreproducible events and considers only such time intervals and distances for which the prediction can be made on the basis of earlier measurements and calculations according to the laws with optimal difficulty. It is suggested that the living cell uses the laws which are close to these optimal (limiting) laws of RI-physics. Physics and quantum mechanics can be considered as a limiting case of RI-physics. In this case values of distances and times are large enough and the number of simultaneously measured independent parameters is such that the heat effect of the calculating device would become negligible. Molecular cell computer (MCC) [I] cannot calculate the interaction of a great quantity of different molecules, using the equations of quantum mechanics because the expense of the (price of action) would be very large and both MCC and the surrounding world could change.

Cell Physiological Phenomena↗
PubMed1976

Analysis of pairs of individual Ia-E.P.S.P.S in single motoneurones.

1. Recordings of individual e.p.s.p.s evoked by the action of single medial gastrocnemius Ia fibres have been made from medial gastrocnemius motoneurones. In many motoneurones the action of two Ia fibres has been observed and the properties of the e.p.s.p.s compared. 2. For sixty-three pairs of averaged e.p.s.p.s, each from the same motoneurone, the ratio of half-widths was plotted against the ratio of rise times. These results were compared with theoretical values derived from the Rall compartmental model. It was found that variations in synaptic current time courses and differences in the termination of localized synaptic terminals were not sufficient to account for all the data. 3. Amplitude and rise time were inversely related but the correlation coefficient was very low. For pairs of e.p.s.p.s in the same motoneurone the e.p.s.p. with the fast rise time was larger than that with the slow rise time in forty-eight of sixty-three cases. 4. In a given motoneurone individual e.p.s.p.s evoked by the action of different Ia fibres did not vary greatly in amplitude. The ratio of peak amplitudes was less than 3 for 86% of the pairs of e.p.s.p.s examined, and the maximum was 4-8. 5. Amplitude histograms were constructed for individual e.p.s.p.s at thirty-three synapses. Twenty-two of them could be shown to satisfy the Poisson law. The others satisfied the binomial law or neither. 6. Within a given motoneurone the amplitude of an e.p.s.p. is closely related to the mean number of quanta released but not to the amplitude of the unit e.p.s.p. produced by the action of a single quantum of transmitter.

Animals↗
PubMed1996

Mixed quantum mechanical/molecular mechanical simulations of chemical reactions in solution and in enzymes by the classical trajectory mapping approach.

We present a practical hybrid quantum mechanical/molecular mechanical approach to study chemical reactions in solution and in enzymes. In this method, referred to as the "Classical Trajectory Mapping" method, trajectories are calculated on the classical potential surfaces and, by using the classical surfaces as a reference state for the actual quantum mechanical ground state potential, the free energy profile of the chemical reaction is obtained by the free energy perturbation technique. This method was applied to proton-transfer reactions both in aqueous solution and in papain. The encouraging results indicate the applicability of our method to chemical reactions in the condensed phase and the biological systems.

Calorimetry↗
PubMedDate not supplied

[Organization of the background activity of rabbit visual cortex neurons].

Algorithm of calculation of consitent approximation to real entropy and redundancy which helps to understand the connection of two or more related states was realized by means of electronic computer BECM-6. Different laws of changes of information estimates dependeing on the number of approximation and the pitch of temporary quantum of messages corresponded to every type of cell impulsation of rabbits' visual cortex--arrhithimical, grouping and regular. The connections between the laws of impulse succession organization and some of its parameters were revealed. The results of studying the models of casual and deterministic pulse trains were compared.

Animals↗
PubMedDate not supplied

Software tools and databases for bacterial systematics and their dissemination via global networks.

The dynamic expansion of the taxonomic knowledge base is fundamental to further developments in biotechnology and sustainable conservation strategies. The vast array of software tools for numerical taxonomy and probabilistic identification, in conjunction with automated systems for data generation are allowing the construction of large computerised strain databases. New techniques available for the generation of chemical and molecular data, associated with new software tools for data analysis, are leading to a quantum leap in bacterial systematics. The easy exchange of data through an interactive and highly distributed global computer network, such as the Internet, is facilitating the dissemination of taxonomic data. Relevant information for comparative sequence analysis, ribotyping, protein and DNA electrophoretic pattern analysis is available on-line through computerised networks. Several software packages are available for the analysis of molecular data. Nomenclatural and taxonomic 'Authority Files' are available from different sources together with strain specific information. The increasing availability of public domain software, is leading to the establishment and integration of public domain databases all over the world, and promoting co-operative research projects on a scale never seen before.

Amino Acid Sequence↗
PubMed1996

Computed radiography X-ray exposure trends.

RATIONALE AND OBJECTIVES: Computed radiography provides correct optical density on film, independent of the incident radiation exposure, but it can result in under- or overexposure of the imaging plate. In the current study, we evaluated the radiation exposure trends of computed radiography over a 2-year period for portable chest examinations to determine and compare the radiographic techniques of the computed radiography system relative to conventional screen-film detectors. METHODS: A Fuji computed radiography system was interfaced to a digital workstation to track system usage and examination demographics, including examination type and sensitivity number. Hard-copy films were used for diagnosis. The sensitivity number, a value inversely related to incident exposure on the imaging plate, was used to determine whether the proper techniques were used by the technologists. RESULTS: The initial use of the computed radiography system revealed a broad distribution of exposures being used; complaints regarding noisy films (e.g., underexposure) resulted in subsequent overexposure for a significant number of films. A quality-control audit indicating excessive exposure resulted in educational feedback and a tighter distribution of exposures within the optimal range as determined by our radiologists. The average technique was approximately equivalent to a 200-speed system. CONCLUSION: Computed radiography provides excellent dynamic range and rescaling capabilities for proper film optical density, and thus fewer repeat examinations. However, underexposure results in suboptimal image quality that is related to excessive quantum mottle. Overexposure requires film audits to limit unnecessary radiation exposure. In general, the optimal exposures are achieved with approximately 1.5-2 times the incident detector exposure of a 400-speed rare-earth system. The ability of computed radiography to reduce radiation exposure is unlikely when compared with a typical rare-earth screen-film combination (400 speed) in terms of adequate image quality for the diagnosis of subtle, low-contrast findings. For certain diagnostic procedures (e.g., nasogastric tube placement verification), lower exposures can be tolerated.

Humans↗
PubMed1999

Quantum mechanical analysis of oxygenated and deoxygenated states of hemocyanin: theoretical clues for a plausible allosteric model of oxygen binding.

In this work with ab initio computations, we describe relevant interactions between protein active sites and ligands, using as a test case arthropod hemocyanins. A computational analysis of models corresponding to the oxygenated and deoxygenated forms of the hemocyanin active site is performed using the Density Functional Theory approach. We characterize the electron density distribution of the binding site with and without bound oxygen in relation to the geometry, which stems out of the crystals of three hemocyanin proteins, namely the oxygenated form from the horseshoe crab Limulus polyphemus, and the deoxygenated forms, respectively, from the same source and from another arthropod, the spiny lobster Panulirus interruplus. Comparison of the three available crystals indicate structural differences at the oxygen binding site, which cannot be explained only by the presence and absence of the oxygen ligand, since the geometry of the ligand site of the deoxygenated Panulirus hemocyanin is rather similar to that of the oxygenated Limulus protein. This finding was interpreted in the frame of a mechanism of allosteric regulation for oxygen binding. However, the cooperative mechanism, which is experimentally well documented, is only partially supported by crystallographic data, since no oxygenated crystal of Panulirus hemocyanin is presently available. We address the following question: is the local ligand geometry responsible for the difference of the dicopper distance observed in the two deoxygenated forms of hemocyanin or is it necessary to advocate the allosteric regulation of the active site conformations in order to reconcile the different crystal forms? We find that the difference of the dicopper distance between the two deoxygenated hemocyanins is not due to the small differences of ligand geometry found in the crystals and conclude that it must be therefore stabilized by the whole protein tertiary structure.

Allosteric Regulation↗
PubMed1998

A comparison of the physical imaging properties of Fuji ST-V, ST-VA, and ST-VN computed radiography image plates.

The physical imaging performance of ST-V, ST-VA, and ST-VN computed radiography image plates, read with a Philips AC3 acquisition system, was investigated at 70 kVp with 0.5 mm of copper beam filtration for four different entrance air kerma values: 0.5, 2.6, 26, and 260 micro Gy. Measurements included characteristic response, presampling-modulation transfer function, and Wiener spectrum analysis for (18 x 24) cm2 image plates, sampled at 10 pixels/mm. These results were used to calculate DQE spectral descriptions of system performance. ST-VN image plates exhibited a slightly superior DQE performance for the two lower entrance air kerma values investigated.

Quantum Theory↗
PubMed1996

Structural and quantum chemical factors affecting mutagenic potency of aminoimidazo-azaarenes.

A set of 16 mutagenic aminoimidazo-azaarenes, including four that have been isolated from cooked foods and identified as bacterial mutagens and rodent carcinogens, was selected from a larger series previously published [Hatch et al. (1991): Environ Mol Mutagen 17:4-19] for an in-depth structure-activity study using computational methods. Structural features believed to affect mutagenic potency were tabulated. Molecular orbital energies and other electronic properties of these compounds were calculated using Huckel, semiempirical AM1, and ab initio quantum mechanical methods. Factor interrelationships were studied by multiple linear regression and canonical correlation analyses. Our goal was an improved understanding of the chemical basis of mutagenicity for this class of heterocyclic amines. The major findings were as follows: 1) mutagenic potency is related to the size of the aromatic ring system; 2) potency is enhanced by the presence and location of an N-methyl group; 3) potency is enhanced by addition of ring nitrogen atoms in pyridine, quinoline, and quinoxaline configurations; 4) potency is inversely related to the energy of the LUMO (lowest unoccupied molecular orbital) of the parent amines; 5) potency is directly, though weakly, related to the LUMO energy of the derived nitrenium ions; and 6) the calculated thermodynamic stability of the nitrenium ions (relative to the parent amine) is directly correlated with nitrenium LUMO energy and with the negative charge on the exocyclic nitrogen atom. Although this study raises several intriguing issues relating mutagenicity to chemical properties, further study will be required to determine the plausibility of the nitrenium ion as the ultimate mutagen for binding to DNA.

Benzimidazoles↗
PubMed1997

Musculoskeletal computed radiography in children: scatter reduction and improvement in bony trabecular sharpness using air gap placement of the imaging plate.

The effect of various air gaps on computed radiographic musculoskeletal images was investigated using a knee phantom. Scatter to primary radiation ratios were measured using the beam stop method at air gaps ranging from 0 to 30 in. (0-762-mm). Bony trabecular sharpness, line pair resolution, quantum mottle and visualization of low-contrast beads in the soft tissues were evaluated. A significant reduction of scatter to primary radiation ratio, from a value of almost 1 at table top to about 0.4 at 10-in. (254-mm) air gap and about 0.2 at 25-in. (635-mm) air gap placement of the computed radiography (CR) imaging plate, was obtained. A progressive improvement in bony trabecular sharpness and line pair resolution, compared with the table top and Bucky images was observed on 10-in. (254-mm) through 25-in. (635-mm) air gap images. Sharpness of the bony trabeculae and line pair resolution were best on the 25-in. (635-mm) air gap images. The skin entrance radiation dose does not have to be increased for air gap digital radiography. The radiographic noise or quantum mottle is highest on the Bucky image, higher on air gap images and minimal on the table top images, despite a high scatter to primary radiation ratio at the table top. The lower quantum mottle on the table top images allowed for maximal visualization of low contrast densities in the soft tissues. Air gap radiography further improves musculoskeletal computed imaging by reducing the scatter to primary radiation ratio without an increase in the skin entrance dose. For significant reduction of the scatter to primary radiation ratio and best evaluation of line pair spatial resolution and bony trabeculae, a 25-in. (635-mm) air gap with digital radiography would be optimal. For evaluation of low contrast densities in the soft tissues, table top placement would be the technique of choice.

Air↗
PubMed1994

Influence of slight sequence changes on the free energy of a single stranded ribonucleic acid molecule.

Single-stranded ribonucleic acid molecules take a variety of secondary structures. The free energy (g) of a given secondary structure of a molecule is calculated from the Boltzmann weighted summation over the states of this molecule taking this secondary structure. Likewise, the free energy (G) of a molecule is calculated from the summation over the states of this molecule, which takes various secondary structures. The g-value can be evaluated by Salser's method (1977, Cold Spring Harbor Symp. Quantum Biol. 42, 985-1002). By use of these values, the G-value can also be obtained. Computer studies utilizing this method reveal that there is a particular class of molecules whose G-values tend to increase when the sequences are slightly changed. As far as we examined, such molecules take few secondary structures that fulfill the following two conditions simultaneously: (i) The g-value is close to that of the optimal secondary structure. (ii) The structure is very different from the optimal secondary structure. Here, the optimal secondary structure means the one with the lowest g-value among all the secondary structures taken by the molecule.

Base Sequence↗