Kinetics, conformation, stability, and targeting of G-quadruplexes from a physiological perspective

This paper presents a new method to evaluate the progressive plantar supporters on the stability for human subjects; the procedure could be applied as further researches for humanoid robots. The research subject is a male person, 25 years, 65 kg weight, tested on stability in orthostatic position, using a Kistler force plate, when the subject wears plantar supporters with progressive conformation. Stability parameters evolution were followed, in terms of body center of mass (COM) displacement in sagittal and lateral plane, for different phases of progressive plantar supporters while testing. It was found that for medium conformation of supports the subjects stability in bipedal position was the best. The next studies will be focused to establish if the results on plantar base body stability could be valid even for humanoid robots, which must assess different domestic or industrial activities.

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Complete basis set, hybrid-density functional theory study, and natural bond orbital interpretations of the conformational behavior of halocarbonyl, thiocarbonyl, and selenocarbonyl isocyanates

Canadian Journal of Chemistry ◽

10.1139/v2012-002 ◽

2012 ◽

Vol 90 (4) ◽

pp. 333-343 ◽

Cited By ~ 1

Author(s):

Seiedeh Negar Mousavi ◽

Davood Nori-Shargh ◽

Hooriye Yahyaei ◽

Kobra Mazrae Frahani

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Energy Difference ◽

Basis Set ◽

Hybrid Density Functional Theory ◽

Total Dipole Moment ◽

Functional Theory ◽

Complete Basis Set ◽

Conformation Stability ◽

Hybrid Density Functional

Complete basis set CBS-QB3, hybrid-density functional theory (B3LYP/Def2-TZVPP) based methods and NBO interpretation were used to investigate the impacts of the stereoelectronic effects and electrostatic and steric interactions on the conformational properties of halocarbonyl isocyanates (halo = F (1), Cl (2), and Br (3)), halothiocarbonyl isocyanates (halo = F (4), Cl (5), and Br (6)), and haloselenocarbonyl isocyanates(halo = F (7), Cl (8), and Br (9)). Both methods showed that the Z-conformations of compounds 1, 4, and 7 are more stable than their corresponding E conformations, but the stability of the E conformations, when compared with the corresponding Z conformations, increases from compound 1 to compound 3, compound 4 to compound 6, and also from compound 7 to compound 9. The NBO analysis showed that the generalized anomeric effect (GAE) is in favor of the Z conformations of compounds 1, 4, and 7. The GAE values calculated (i.e., GAEE–GAEZ) increase from compound 1 to compound 3, compound 4 to compound 6, and also from compound 7 to compound 9. On the other hand, there are none of the same trends between the calculated total dipole moment and the Gibbs free energy difference values between the E and Z conformations (i.e., ΔμE–Z and ΔGE–Z) of compounds 1–3, 4–6, and 7–9. Accordingly, the GAE succeeds in accounting for the increase of the E conformation stability from compound 1 to compound 3, compound 4 to compound 6, and also from compound 7 to compound 9. Therefore, the GAE associated with the electron delocalization, not the total dipole moment changes (i.e., ΔμE–Z), is a reasonable indicator of the total energy difference in compounds 1–3, 4–6, and 7–9. There is a direct correlation between the calculated GAE and Δ[r2–6(E) – r2–6(Z)] parameters. Importantly, there are interesting through-space electron delocalizations (LP2X6→π*C4–O5) that justify the increase of the E conformation stability from compound 1 to compound 3, compound 4 to compound 6, and also from compound 7 to compound 9, when compared with their corresponding Z conformations. The correlations between the GAE, bond orders, total steric exchange energies (TSEE), ΔGZ–E, ΔμE–Z, structural parameters, and conformational behaviors of compounds 1–9 were investigated.

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