Search PubMed⌕ Search

SEARCH · Search PubMed

Results for “quantum computing”

Search indexed PubMed citations on genomics, clinical trials, systematic reviews and public health. Explore titles, authors and supplied subject terms, then open the PubMed record.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10Linked to original sources
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↗
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↗
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↗
PubMed1990

Theoretical calculations on calcium channel drugs: is electron transfer involved mechanistically?

Theoretical studies were done on calcium channel drugs in order to gain insight into the mode of action. Empirical force field calculations with nifedipine, a calcium channel antagonist, indicate that the E-conformation at the ring juncture is lower in energy than the Z-conformation. This energy difference is only 0.2 kcal/mol when the esters in the 3- and 5-positions of the dihydropyridine (DHP) ring are both synperiplanar (sp, sp). Molecular orbital calculations on the ground and excited states in the Z-conformation with the esters in the (ap, sp) conformation show a low lying excited state with substantial intramolecular electron transfer (ET) character. This excited state is only 1.8 eV higher in energy than the ground state and corresponds to a transfer of approximately 0.3 electron from the DHP ring to the nitrobenzene moiety. We suggest that ET may play an important role in the mechanism of action, either intramolecular or, as previously proposed, intermolecular, along with lipophilicity and steric effects.

Calcium Channel Blockers↗
PubMed1996

Molecular electronic properties of a series of 4-quinolinecarbinolamines define antimalarial activity profile.

A detailed computational study on a series of 4-quinolinecarbinolamine antimalarials was performed using the semiempirical Austin model 1 (AM1) quantum chemical method to correlate the electronic features with antimalarial activity and to illuminate more completely the fundamental molecular level forces that affect the function and utility of the compounds. Ab initio (3-21G level) calculations were performed on mefloquine, the lead compound in this series, to check the reliability of the AM1 method. Electron density in specific regions of the molecules appears to play the pivotal role toward activity. A large laterally extended negative potential in the frontal portion of the nitrogen atom of the quinoline ring and the absence of negative potential over the molecular plane are crucial for the potent antimalarials. These electrostatic features are likely to be the modulator of hydrophobicity or lipophilicity of the compounds and, hence, determine their activities. The magnitude of the positive potential located by the hydroxyl hydrogen atom also correlates with potent antimalarial activity. Two negative potential regions occur near the hydroxyl oxygen and piperidyl nitrogen atoms. The two negative potential regions and the positive potential located by the hydroxyl hydrogen atom are consistent with intermolecular hydrogen bonding with the cellular effectors. The present modeling study should aid in efficient designing of this class of antimalarial agents.

Animals↗
PubMed1994

The electronic factor in QSAR: MO-parameters, competing interactions, reactivity and toxicity.

Reactive chemicals pose unique problems in the development of SAR and QSAR in environmental chemistry and toxicology. Models of the stereoelectronic interactions of reactive toxicants with biological systems require formulation of parameters that quantify the electronic structure of the chemicals. A review of early approaches to modeling reactivity is presented in this work, with emphasis on the generalized polyelectronic perturbation theory. Applications of GPPT are demonstrated with QSARs for predicting toxicity of soft electrophiles and proelectrophiles using superdelocalizability and the charges on frontier orbitals. Prediction of toxicity for hard electrophiles such as organophosphates require atomic charges and bond orders in the QSAR. Special considerations for the orthogonality of factors and for the classification of reactive chemicals are reviewed.

Analysis of Variance↗
PubMedDate not supplied

Information and artifact in computed tomography image statistics.

In conventional computed tomography images only the average CT number, which is a first-order statistical parameter, is used to characterize the tissues by giving an estimate of tissue density. Second order statistical parameters such as the signal variance and cross-correlation function have also been used to obtain additional information to discriminate between certain tissues and lesions. However, the contribution of quantum noise to the signal variance and cross-correlation function creates, for the conventional CT patient dose, a background signal often larger than the signal containing the information about tissue structure. The misleading information, called "artifacts", in second-order image statistics caused by quantum noise, is studied.

Information Theory↗
PubMed1996

Quantum molecular modeling of the interaction between guanine and alkylating agents--1--sulfur mustard.

Interaction between Guanine and the episulfonium form of Sulfur mustard (HD) was studied using the ab initio LCAO-MO method at the HF/6-31G level. The alkylation mechanism on guanine-N7 was analyzed by using a supermolecular modeling. Our stereostructural results associated with the molecular electrostatic potentials and HOMO-LUMO properties, show that in vacuum the alkylation of the N7 of guanine by HD in the aggressive episulfonium form is a direct process without transition state and of which the pathway is determined.

Alkylating Agents↗
PubMed1994

Structure-function studies of DNA damage using ab initio quantum mechanics and molecular dynamics simulation.

Studies of ring-saturated pyrimidine base lesions are used to illustrate an integrated modeling approach that combines quantum-chemical calculations with molecular dynamics simulation. Electronic structure calculations on the lesions in isolation reveal strong conformational preferences due to interactions between equatorial substituents to the pyrimidine ring. Large distortions of DNA should result when these interactions force the methyl group of thymine to assume an axial orientation, as is the case for thymine glycol but not for dihydrothymine. Molecular dynamics simulations of the dodecamer d(CGCGAATTCGCG)2 with and without a ring-saturated thymine lesion at position T7 support this conclusion. Implications of these studies for recognition of thymine lesions by endonuclease III are also discussed.

Base Sequence↗
PubMed1990

Solution behavior of methyl beta-xylobioside: conformational flexibility revealed by n.m.r. measurements and theoretical calculations.

The conformations of methyl beta-xylobioside in solution have been determined by n.m.r. spectroscopy. Interglycosidic 3JC,H values and the chemical shifts of the 13C resonances were measured at various temperatures in the range 238-378 K for solutions in 1,4-dioxane, methanol, methyl sulfoxide, and water. The temperature and solvent dependencies of the data obtained suggest conformational flexibility. Quantum-chemical PCILO calculations, with evaluation of the solvent effects, and molecular mechanics calculations revealed the existence of 7 low-energy regions for which the geometries and energies were determined. The computed abundances of conformers and averaged J values accord with the experimental data.

Carbohydrate Conformation↗
PubMed1995

Applications of momentum-space similarity.

Momentum-space similarity indices were used in studies linking chemical structure to observed activity. These included (a) the biological activity of various molecules that are of interest due to their capacity for HIV inhibition; and (b) the hyperpolarisabilities of series of conjugated molecules. Study (a) included comparisons of the total valence densities of different molecules or the densities associated with particular molecular fragments. Study (b) involved, for each molecule, a comparison of the momentum-space densities of the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals. The momentum-space approach, which is most sensitive to features of the long-range valence electron density, turned out to be particularly useful for cases such as these, in which the physical property or biological activity has no obvious dependence on the bonding topology of the molecules.

Antiviral Agents↗
PubMed1986

Molecular determinants for the agonist activity of 2-methylhistamine and 4-methylhistamine at H2-receptors.

A model for drug action at the histamine H2-receptor has been evaluated computationally for the agonists 2- and 4-methylhistamine. Based on molecular properties calculated for molecular structures optimized with ab initio quantum mechanical methods, the activities of these compounds and their potencies relative to histamine are found to be explained by the previously proposed model. Recognized in the N3-H tautomeric form of their monocations, both compounds exhibit a change in ring tautomeric preference when the cationic side chain is neutralized. This change makes possible their participation in a proposed proton relay event that was postulated to initiate the receptor response of H2-agonists. The relative concentrations of the mono- and dication forms of the molecules in equimolar concentrations of histamine and the two derivatives are calculated from the values of the molecular electrostatic potentials at the ring protonation sites. Because the monocation is the species recognized at the H2-receptor, the reduced potency of 2-methylhistamine relative to histamine and to the 4-methyl derivative is explained by the finding that 2-methylhistamine will have the lowest concentration of the recognized species. The rank order of potencies obtained from the ratio of monocationic species of the molecules is in agreement with experimental results.

Methylhistamines↗