Stroke Affected Lower Limbs Rehabilitation Combining Virtual Reality With Tactile Feedback.

In our study, we tested a combination of virtual reality (VR) and robotics in the original adjuvant method of post-stroke lower limb walk restoration in acute phase using a simulation with visual and tactile biofeedback based on VR immersion and physical impact to the soles of patients. The duration of adjuvant therapy was 10 daily sessions of 15 min each. The study showed the following significant rehabilitation progress in Control (N = 27) vs. Experimental (N = 35) groups, respectively: 1.56 ± 0.29 (mean ± SD) and 2.51 ± 0.31 points by Rivermead Mobility Index (p = 0.0286); 2.15 ± 0.84 and 6.29 ± 1.20 points by Fugl-Meyer Assessment Lower Extremities scale (p = 0.0127); and 6.19 ± 1.36 and 13.49 ± 2.26 points by Berg Balance scale (p = 0.0163). P-values were obtained by the Mann-Whitney U test. The simple and intuitive mechanism of rehabilitation, including through the use of sensory and semantic components, allows the therapy of a patient with diaschisis and afferent and motor aphasia. Safety of use allows one to apply the proposed method of therapy at the earliest stage of a stroke. We consider the main finding of this study that the application of rehabilitation with implicit interaction with VR environment produced by the robotics action has measurable significant influence on the restoration of the affected motor function of the lower limbs compared with standard rehabilitation therapy.

The gas-phase structure of octaphenyloctasilsesquioxane Si8O12Ph8 and the crystal structures of Si8O12(p-tolyl)8 and Si8O12(p-ClCH2C6H4)8.

The equilibrium molecular structure of octaphenyloctasilsesquioxane Si(8)O(12)Ph(8) in the gas phase has been determined by electron diffraction. It was found to have D(4) point-group symmetry, with Si-O bond lengths of 1.634(15)-1.645(19) A, and a narrow range [147.5(45)-149.8(24) degrees] of Si-O-Si angles. The structures of Si(8)O(12)(p-tolyl)(8) and Si(8)O(12)(p-ClCH(2)C(6)H(4))(8) have been determined by X-ray diffraction and are found to have Si(8)O(12) cages significantly distorted from the symmetry found for Si(8)O(12)Ph(8) in the gas phase. Thus, Si-O-Si angles range between 144.2(2)-151.64(16) degrees for Si(8)O(12)(p-tolyl)(8), and between 138.8(2)-164.2(2) degrees for Si(8)O(12)(p-ClCH(2)C(6)H(4))(8). These three structures show how much a Si(8)O(12) cage may be distorted away from an ideal structure, free from intermolecular forces, by packing forces in a crystalline lattice.

Thiadiazole-containing expanded heteroazaporphyrinoids: a gas-phase electron diffraction and computational structural study.

The gas-phase molecular structure of a thiadiazole-containing expanded heteroazaporphyrinoid (C42H39N15S3) has been studied by a synchronous gas electron diffraction and mass spectrometric experiment and density functional theory calculations using the B3LYP hybrid method and cc-pVTZ basis sets. The molecule has an equilibrium structure of C3h symmetry with a planar macrocycle and the thiadiazole rings oriented in such a way that the sulfur atoms point outwards from the inner cavity. The unsubstituted macrocycle (C30H15N15S3) has been studied by DFT computations. An algorithm for building a complete set of internal coordinates, used in the computation of vibrational corrections, is also described.

Experimental equilibrium structures: application of molecular dynamics simulations to vibrational corrections for gas electron diffraction.

A general method is described that allows experimental equilibrium structures to be determined from gas electron diffraction (GED) data. Distance corrections, starting values for amplitudes of vibration and anharmonic "Morse" constants (all required for a GED refinement) have been extracted from molecular dynamics (MD) simulations. For this purpose MD methods have significant advantages over traditional force-field methods, as they can more easily be performed for large molecules, and, as they do not rely on extrapolation from equilibrium geometries, they are highly suitable for molecules with large-amplitude and anharmonic modes of vibration. For the test case Si(8)O(12)Me(8), where the methyl groups rotate and large deformations of the Si(8)O(12) cage are observed, the MD simulations produced results markedly superior to those obtained using force-field methods. The experimental equilibrium structure of Si(8)O(12)H(8) has also been determined, demonstrating the use of empirical potentials rather than DFT methods when such potentials exist. We highlight the one major deficiency associated with classical MD--the absence of quantum effects--which causes some light-atom bonded-pair amplitudes of vibration to be significantly underestimated. However, using C(3)N(3)Cl(3) and C(3)N(3)H(3) as examples, we show that path-integral MD simulations can overcome these problems. The distance corrections and amplitudes of vibration obtained for C(3)N(3)Cl(3) are almost identical to those obtained from force-field methods, as we would expect for such a rigid molecule. In the case of C(3)N(3)H(3), for which an accurate experimental structure exists, the use of path-integral methods more than doubles the C-H amplitude of vibration.

The structure of oxotitanium phthalocyanine: a gas-phase electron diffraction and computational study.

The gas-phase molecular structure of oxotitanium phthalocyanine (TiOPc) has been studied by a synchronous gas electron diffraction and mass spectrometric experiment, and density functional theory calculations using the B3LYP hybrid method and cc-pVTZ basis sets. The molecule has an equilibrium structure of C4v symmetry with a convex macrocycle. The titanium atom is out-of-the-plane of the four central nitrogen atoms and forms a square pyramid with them, with the following parameters: r(Ti-N)=2.090(5) A, r(NN)=2.813(9) A (the side of the pyramid base), z(Ti)-z(N)=0.614 A (the height of the pyramid). Compared to solid-state crystal structures, the Ti-O distance in gas-phase TiOPc is shortened and the Ti-N distance is elongated, which can be attributed to significant intermolecular interaction in the crystals.

The structure of a thiadiazole-containing expanded heteroazaporphyrinoid determined by gas electron diffraction and density functional theory calculations.

The molecular structure of a macrocycle with a 24-membered ring, a thiadiazole-containing expanded heteroazaporphyrinoid, has been, for the first time, directly characterised by a synchronous gas electron diffraction and mass spectrometric experiment and DFT calculations; the molecule has the equilibrium structure of C(3h) symmetry with a planar macrocycle.