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Taking into account relativistic effects in quantum chemistry is crucial for accurate computations involving heavy atoms. Standard numerical methods can deal with the problem of variational collapse and the appearance of spurious roots only in special cases. The goal of this Letter is to provide a general and robust method to compute particle bound states of the Dirac equation.
We present a nanostructure diagram for use in designing heteroepitaxial systems of quantum dots. The nanostructure diagram is computed using a new equilibrium statistical physics model and predicts the island size and shape distributions for a range of combinations of growth temperature and amount of deposited material. The model is applied to Ge on Si(001), the archetype for bimodal island growth, and the results compare well with data from atomic force microscopy of Ge/Si islands grown by chemical vapor deposition.
A theoretical model has been elaborated in order to describe the kinetics of Ca2+ release induced by inositol 1,4,5-trisphosphate (IP3). The model is based on the existence of a key molecule that controls the interconversion of open and closed forms of the Ca2+ channel. The model can quantitatively explain the previously obtained experimental observations that showed that a continuous IP3 stimulus leads to a biphasic Ca2+ release and that successive IP3 additions provoke repetitive bursts of Ca2+ release. Other published interpretations of these observations are discussed.
Endothelin-1 (ET-1) is a flexible molecule capable of existing in multiple shapes (conformations) depending on the surrounding molecular solvation. The conformational diversity of ET-1 was studied in three solvation spheres (gas phase, aqueous, and membrane lipid) with the new evolving biotechnology of computational biomolecular simulation. Simulations were performed using a combination of molecular mechanics, molecular dynamics, and semiempirical quantum mechanics calculations in a RISC architecture large-scale computing environment. Marked differences between the gas phase "folded" conformation and the membrane lipid "extended" conformation were identified.
We show that a qubit can be used to substitute for a classical analog system requiring an arbitrarily large number of classical bits to represent digitally. Let a physical system S interact locally with a classical field varphi(x) as S travels directly from point A to point B. Our task is to use S to answer a simple yes/no question about varphi(x). If S is a qubit, the task can be done perfectly. We show that any classical system S must encode an arbitrarily large number of classical bits to solve the same task. This result implies a large quantum advantage in the memory size necessary for some computations. We also show that no finite amount of one-way classical communication can perfectly simulate the effect of quantum entanglement.
Recent progress in computational modeling of the catalytic activation of cobalt-carbon bond cleavage shows that quantum chemical calculations could be an important part of coenzyme B(12) research. Particular emphasis has been placed on density functional theory, which is now emerging as a powerful tool to elucidate the electronic structure and spectroscopic properties of the active sites of metalloenzymes.
OBJECTIVES: The aim of this study was to test the influence of radiation dose on image quality in mandibular preimplant computed tomographic examinations and to compare the quality of computed and conventional spiral tomographic images. STUDY DESIGN: Cross-sectional images were obtained on 17 patients with conventional spiral tomography (Scanora technique) and reformatted computed tomography at 40 and 80 mAs. Observers graded the acceptability of images for implant planning and traced the contour of the mandibular body and canal. RESULTS: Conventional spiral tomographic images scored significantly higher than computed tomographic images whereas mean score differences between computed tomographic techniques were not statistically significant. Anatomic structures, in particular the mandibular canal, were more frequently untraceable in high-dose than in low-dose computed tomography but always traceable in conventional tomograms. CONCLUSION: Conventional spiral tomograms were subjectively preferred over computed tomographic images. For mandibular implant planning, computed tomography examinations can be performed with lower-than-standard mAs. Quantum noise seems to contribute to the visibility of anatomic structures in reformatted computed tomographic images.
Computers are physical systems: the laws of physics dictate what they can and cannot do. In particular, the speed with which a physical device can process information is limited by its energy and the amount of information that it can process is limited by the number of degrees of freedom it possesses. Here I explore the physical limits of computation as determined by the speed of light c, the quantum scale h and the gravitational constant G. As an example, I put quantitative bounds to the computational power of an 'ultimate laptop' with a mass of one kilogram confined to a volume of one litre.
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The importance of vicinal and long-range interresidue effects in determining the stability of the collagen triple helix has been investigated by quantum mechanical (QM) and molecular mechanical (MM) computations on suitable model polypeptides, taking into account solvent effects by the polarizable continuum model (PCM). At the QM level, the PII conformation corresponds to an energy minimum for pentapeptide analogues incorporating the sequence Gly-Pro-Pro-Gly, irrespective of the down or up puckering of the pyrrolidine ring. However, our computations indicate that the alternation of down and up prolines characterizing collagen and collagen-like peptides is not due to an intrinsic preference of the Pro-Pro-Gly sequence. This result is confirmed by MM computations of longer polypeptides. Next, MM computations on model triple helices show that a better packing is obtained for specific values of backbone dihedrals, which, in turn, favor the alternation of down and up prolines along each chain.
How do enzymes achieve very large rate enhancements compared to corresponding uncatalyzed reactions in solution? We present a computational approach which combines high-level ab initio quantum mechanical calculations with classical free energy calculations to address this question. Our calculations lead to accurate estimates of DeltaG for both trypsin and catechol O-methyltransferase-catalyzed and reference uncatalyzed reactions and give new insights into the nature of enzyme catalysis. The same methodology applied to steps in the catalytic mechanism of citrate synthase further supports the conclusion that one need not invoke special concepts such as "low-barrier hydrogen bonds" or "pK(a) matching" to explain enzyme catalysis.
Dipolar recoupling pulse sequences are of great importance in magic angle spinning solid-state NMR. Recoupling sequences are used for excitation of double-quantum coherence, which, in turn, is employed in experiments to estimate internuclear distances and molecular torsion angles. Much effort is spent on the design of recoupling sequences that are able to produce double-quantum coherence with high efficiency in demanding spin systems, i.e., spin systems with small dipole-dipole couplings and large chemical-shift anisotropies (CSAs). The sequence should perform robustly under a variety of experimental conditions. This paper presents experiments and computer calculations that extend the theory of double-quantum coherence preparation from the strong coupling/small CSA limit to the weak coupling limit. The performance of several popular dipole-dipole recoupling sequences-DRAWS, POST-C7, SPC-5, R1, and R2-are compared. It is found that the optimum performance for several of these sequences, in the weak coupling/large CSA limit, varies dramatically, with respect to the sample spinning speed, the magnitude and orientation of the CSAs, and the magnitude of dipole-dipole couplings. It is found that the efficiency of double-quantum coherence preparation by gamma-encoded sequences departs from the predictions of first-order theory. The discussion is supported by density-matrix calculations.
Large-scale computations for biomolecules are dominated by three levels of theory: rigorous quantum mechanical calculations for molecules with up to about 30 atoms, semi-empirical quantum mechanical calculations for systems with up to several hundred atoms, and force-field molecular dynamics studies of biomacromolecules with 10,000 atoms and more including surrounding solvent molecules. It can be anticipated that increased computational power will allow the treatment of larger systems of ever growing complexity. Due to the scaling of the computational requirements with increasing number of atoms, the force-field approaches will benefit the most from increased computational power. On the other hand, progress in methodologies such as density functional theory will enable us to treat larger systems on a fully quantum mechanical level and a combination of molecular dynamics and quantum mechanics can be envisioned. One of the greatest challenges in biomolecular computation is the protein folding problem. It is unclear at this point, if an approach with current methodologies will lead to a satisfactory answer or if unconventional, new approaches will be necessary. In any event, due to the complexity of biomolecular systems, a hierarchy of approaches will have to be established and used in order to capture the wide ranges of length-scales and time-scales involved in biological processes. In terms of hardware development, speed and power of computers will increase while the price/performance ratio will become more and more favorable. Parallelism can be anticipated to become an integral architectural feature in a range of computers.(ABSTRACT TRUNCATED AT 250 WORDS)
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We identify a broad class of physical processes in an optical quantum circuit that can be efficiently simulated on a classical computer: this class includes unitary transformations, amplification, noise, and measurements. This simulatability result places powerful constraints on the capability to realize exponential quantum speedups as well as on inducing an optical nonlinear transformation via linear optics, photodetection-based measurement, and classical feedforward of measurement results, optimal cloning, and a wide range of other processes.
The sources of noise in a digital video subtraction angiography system were identified and analyzed. Signal-to-noise ratios of digital radiography systems were measured using the digital image data recorded in the computer. The major sources of noise include quantum noise, TV camera electronic noise, quantization noise from the analog-to-digital converter, time jitter, structure noise in the image intensifier, and video recorder electronic noise. A new noise source was identified, which results from the interplay of fixed pattern noise and the lack of image registration. This type of noise may result from image-intensifier structure noise in combination with TV camera time jitter or recorder time jitter. A similar noise source is generated from the interplay of patient absorption inhomogeneities and patient motion or image re-registration. Signal-to-noise ratios were measured for a variety of experimental conditions using subtracted digital images. The measured signal-to-noise ratios were found to fluctuate on repeat trials with about a 10% standard deviation. Averaging of video frames was found to reduce the noise level by the expected square root N relation, where N is the number of frames averaged. Image-intensifier structure noise was shown to be a dominant noise source in unsubtracted images at medium to high radiation exposure levels. A total-system signal-to-noise ratio (SNR) of 750:1 was measured for an input exposure of 1 mR/frame at the image intensifier input. The effect of scattered radiation on subtracted image SNR was found to be greater than previously reported. The detail SNR was found to vary approximately as one plus the scatter degradation factor. Quantization error noise with 8-bit image processors (signal-to-noise ratio of 890:1) was shown to be of increased importance after recent improvements in TV cameras. The results of the analysis are useful both in the design of future digital radiography systems and the selection of optimum clinical techniques.
A theoretical investigation of factors limiting the detective quantum efficiency (DQE) of active matrix flat-panel imagers (AMFPIs), and of methods to overcome these limitations, is reported. At the higher exposure levels associated with radiography, the present generation of AMFPIs is capable of exhibiting DQE performance equivalent, or superior, to that of existing film-screen and computed radiography systems. However, at exposure levels commonly encountered in fluoroscopy, AMFPIs exhibit significantly reduced DQE and this problem is accentuated at higher spatial frequencies. The problem applies both to AMFPIs that rely on indirect detection as well as direct detection of the incident radiation. This reduced performance derives from the relatively large magnitude of the square of the total additive noise compared to the system gain for existing AMFPIs. In order to circumvent these restrictions, a variety of strategies to decrease additive noise and enhance system gain are proposed. Additive noise could be reduced through improved preamplifier, pixel and array design, including the incorporation of compensation lines to sample external line noise. System gain could be enhanced through the use of continuous photodiodes, pixel amplifiers, or higher gain x-ray converters such as lead iodide. The feasibility of these and other strategies is discussed and potential improvements to DQE performance are quantified through a theoretical investigation of a variety of hypothetical 200 microm pitch designs. At low exposures, such improvements could greatly increase the magnitude of the low spatial frequency component of the DQE, rendering it practically independent of exposure while simultaneously reducing the falloff in DQE at higher spatial frequencies. Furthermore, such noise reduction and gain enhancement could lead to the development of AMFPIs with high DQE performance which are capable of providing both high resolution radiographic images, at approximately 100 microm pixel resolution, as well as variable resolution fluoroscopic images at 30 fps.
A fast and stable method is formulated to compute the time evolution of a wave function by numerically solving the time-dependent Schrodinger equation. This method is a real-space-real-time evolution method implemented by several computational techniques such as Suzuki's exponential product, Cayley's form, the finite differential method, and an operator named adhesive operator. This method conserves the norm of the wave function, manages periodic conditions and adaptive mesh refinement technique, and is suitable for vector- and parallel-type supercomputers. Applying this method to some simple electron dynamics, we confirmed the efficiency and accuracy of the method for simulating fast time-dependent quantum phenomena.