[Functional rehabilitation after transfemoral amputation : Shaft prosthesis or endo-exo prosthesis?] / Funktionelle Rehabilitation nach Oberschenkelamputation : Schaftprothese oder Endo-Exo-Prothese?

BACKGROUND: After transfemoral amputation a prosthesis is required to restore autonomous standing and bipedal locomotion. Attachment of the prosthesis can be achieved either classically via socket suspension with a shaft in the stump or directly via implantation of an intramedullary transcutaneous femoral prosthesis (osseointegrated prosthesis). AIM: A fully instrumented gait analysis should enable objectification of the anticipated advantages of the EEP with respect to the gait pattern and individual mobility. MATERIAL AND METHODS: In two patients with a unilateral transfemoral amputation a comprehensive gait analysis was carried out prior to and 6 months (patient 1) or 11 and 20 months (patient 2) after switching from a socket prosthesis to an EEP. This was carried out in the Gait Realtime Analysis Interactive Lab (GRAIL), a fully instrumented gait laboratory with virtual reality and enables assessment close to the conditions of daily life. RESULTS: In both cases the gait analysis confirmed the advantages associated with an EEP for the transmission of force to the prosthesis and the accompanying improvement in gait symmetry.

Motor, cognitive and mobility deficits in 1000 geriatric patients: protocol of a quantitative observational study before and after routine clinical geriatric treatment - the ComOn-study.

BACKGROUND: Motor and cognitive deficits and consequently mobility problems are common in geriatric patients. The currently available methods for diagnosis and for the evaluation of treatment in this vulnerable cohort are limited. The aims of the ComOn (COgnitive and Motor interactions in the Older populatioN) study are (i) to define quantitative markers with clinical relevance for motor and cognitive deficits, (ii) to investigate the interaction between both motor and cognitive deficits and (iii) to assess health status as well as treatment outcome of 1000 geriatric inpatients in hospitals of Kiel (Germany), Brescia (Italy), Porto (Portugal), Curitiba (Brazil) and Bochum (Germany). METHODS: This is a prospective, explorative observational multi-center study. In addition to the comprehensive geriatric assessment, quantitative measures of reduced mobility and motor and cognitive deficits are performed before and after a two week's inpatient stay. Components of the assessment are mobile technology-based assessments of gait, balance and transfer performance, neuropsychological tests, frailty, sarcopenia, autonomic dysfunction and sensation, and questionnaires to assess behavioral deficits, activities of daily living, quality of life, fear of falling and dysphagia. Structural MRI and an unsupervised 24/7 home assessment of mobility are performed in a subgroup of participants. The study will also investigate the minimal clinically relevant change of the investigated parameters. DISCUSSION: This study will help form a better understanding of symptoms and their complex interactions and treatment effects in a large geriatric cohort.

Implementation of the Bethe-Salpeter equation in the TURBOMOLE program.

A software update solving the Bethe-Salpeter equation (BSE) is reported for the ESCF module of the TURBOMOLE program for the theoretical description of electronically excited states of atoms and molecules. A resolution-of-the-identity (RI) approximation is used for all two-electron electron-repulsion integrals that are required for solving the equation. Symmetry is utilized for the point group D2h and its subgroups, and the BSE approach can be applied in either a spin-restricted or a spin-unrestricted Kohn-Sham formalism. Triplet as well as singlet excited states of closed-shell atoms and molecules can be treated in the spin-restricted formalism. As a side product, the present software update also allows for the application of the RI approximation to the Hartree-Fock exchange contribution that occurs when a hybrid functional is used in time-dependent density-functional theory. © 2016 Wiley Periodicals, Inc.

Communication: A simplified coupled-cluster Lagrangian for polarizable embedding.

A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.

Solvatochromic shifts of Br2 and I2 in water cages of type 5¹², 5¹²6², 5¹²6³, and 5¹²64.

Despite the relatively small size of molecular bromine and iodine, the physicochemical behavior in different solvents is not yet fully understood, in particular when excited-state properties are sought. In this work, we investigate isolated halogen molecules trapped in clathrate hydrate cages. Relativistic supermolecular calculations reveal that the environment shift to the excitation energies of the (nondegenerate) states 3Πu and 1Πu lie within a spread of 0.05 eV, respectively, suggesting that environment shifts can be estimated with scalar-relativistic treatments. As even scalar-relativistic calculations are problematic for excited-state calculations for clathrates with growing size and basis sets, we have applied the subsystem-based scheme frozen-density embedding, which avoids a supermolecular treatment. This allows for the calculation of excited states for extended clusters with coupled-cluster methods and basis sets of triple-zeta quality with additional diffuse functions mandatory for excited-state properties, as well as a facile treatment at scalar-relativistic exact two-component level of theory for the heavy atoms bromine and iodine. This simple approach yields scalar-relativistic estimates for solvatochromic shifts introduced by the clathrate cages.

Description of spin-orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory.

A generalization of the approximated coupled-cluster singles and doubles method and the algebraic diagrammatic construction scheme up to second order to two-component spinors obtained from a relativistic Hartree-Fock calculation is reported. Computational results for zero-field splittings of atoms and monoatomic cations, triplet lifetimes of two organic molecules, and the spin-forbidden part of the UV/Vis absorption spectrum of tris(ethylenediamine)cobalt(III) are presented.

Conductor-like screening model for relaxed excited states: Implementation in the semiempirical method MSINDO.

Two approaches to treat solvent polarization and reorientation effects for excited states of molecules and surfaces have been implemented in the recently developed MSINDO-sCIS method (Gadaczek, Krause, Hintze, Bredow, J. Chem. Theory Comput. 2011, 7, 3675). They allow for an efficient calculation of analytical energy gradients and hence open the opportunity to investigate fluorescence effects or photochemical reactions in solution for large molecules that are difficult to treat with high-level methods. Both approaches are based on the conductor-like screening model (COSMO) (Klamt and Schüürmann, J. Chem. Soc., Perkin Trans. 1993, 2, 799) in combination with the configuration interaction singles (CIS) method (Foresman, Head-Gordon, Pople, and Frisch, J. Phys. Chem. 1992, 96, 135). The paper gives a brief outline of the theoretical background. As a first application, solvent shifts of three well-studied, environment-sensitive fluorescent dyes (Kucherak, Didier, Mély, and Klymchenko, J. Phys. Chem. Lett. 2010, 1, 616) have been calculated and compared with experimental results and standard time-dependent density functional theory. A statistical evaluation of MSINDO-COSMO-sCIS is provided for a set of 39 molecules suggested recently by Jacquemin et al. (Jacquemin, Planchat, Adamo, and Mennucci, J. Chem. Theory Comput. 2012, 8, 2359). Calculated vertical and adiabatic excitation energies and fluorescence energies are compared to experimental data.

Deletion of psbJ leads to accumulation of Psb27-Psb28 photosystem II complexes in Thermosynechococcus elongatus.

The life cycle of Photosystem II (PSII) is embedded in a network of proteins that guides the complex through biogenesis, damage and repair. Some of these proteins, such as Psb27 and Psb28, are involved in cofactor assembly for which they are only transiently bound to the preassembled complex. In this work we isolated and analyzed PSII from a ΔpsbJ mutant of the thermophilic cyanobacterium Thermosynechococcus elongatus. From the four different PSII complexes that could be separated the most prominent one revealed a monomeric Psb27-Psb28 PSII complex with greatly diminished oxygen-evolving activity. The MALDI-ToF mass spectrometry analysis of intact low molecular weight subunits (<10kDa) depicted wild type PSII with the absence of PsbJ. Relative quantification of the PsbA1/PsbA3 ratio by LC-ESI mass spectrometry using (15)N labeled PsbA3-specific peptides indicated the complete replacement of PsbA1 by the stress copy PsbA3 in the mutant, even under standard growth conditions (50µmol photons m(-2) s(-1)). This article is part of a Special Issue entitled: Photosynthesis Research for Sustainability: from Natural to Artificial.

Communication: two-component ring-coupled-cluster computation of the correlation energy in the random-phase approximation.

Within the framework of density-functional theory, the correlation energy is computed in the random-phase approximation (RPA) using spinors obtained from a two-component relativistic Kohn-Sham calculation accounting for spin-orbit interactions. Ring-coupled-cluster equations are solved to obtain the two-component RPA correlation energy. Results are presented for the hydrides of the halogens Br, I, and At as well as of the coinage metals Cu, Ag, and Au, based on two-component relativistic exact-decoupling Kohn-Sham calculations.

Elective transfemoral amputation and simultaneous implantation of a transcutaneous osseointegrated prosthesis stem as salvage treatment after knee joint arthrodesis with poor function: A case report.

Background: Surgical reconstruction of anterior cruciate ligament ruptures is a well-established procedure, and although it is for the vast majority of patients without severe complications, total knee joint arthroplasty, arthrodesis of the knee, and finally transfemoral amputation have to be considered in the worst-case scenario. The case: We report a case of a patient with a 13-year history of recurrent failure after anterior cruciate ligament reconstruction. She claimed she had severely impaired mobility secondary to a knee joint arthrodesis via an Ilizarov circular frame 2 years ago and chronic immobilizing pain, making a permanent medication with opioids necessary. She was aware of the therapeutic options and asked for transfemoral amputation and concomitant supply with a transcutaneous osseointegrated prosthesis system (TOPS). Procedures: After careful evaluation and clinical work-up, the indication for transfemoral amputation and concomitant implantation of the prosthetic stem into the femoral cavity was secured. Six weeks after the creation of the stoma for coupling of the artificial limb and onset of physiotherapy, balance and gait training were scheduled. Full weight-bearing and walking without crutches were allowed 12 weeks after the index procedure. This sequence of events was paralleled by a series of pre-defined examinations, that is, questionnaires and mobility scores addressing the situation of transfemoral amputees, as well as standardized clinical gait analysis. The latter was performed before surgery and 6, 9, and 18 months after the index procedure. Outcome: At the time of the index procedure, opioids could be tapered to zero, and the patient quickly regained her walking abilities during the rehabilitation period. Clinical gait analysis confirmed the restoration of bilateral symmetry by mutual approximation of kinematics and kinetics to a standard gait pattern. Conclusion: The outcome of our patient strengthens the therapeutic potential of a unilateral transfemoral amputation in combination with TOPS. Nevertheless, long-term follow-up is necessary to detect future complications of this approach.

TANDEM: Communication training for informal caregivers of people with dementia.

OBJECTIVES: Dementia increasingly diminishes the ability to communicate. We aimed to develop and evaluate a psychosocial intervention program that focuses on communication in dementia care. This was intended to enhance the quality of life (QoL) of people with dementia and to reduce the burden on their informal caregivers. METHOD: A training program for informal caregivers of people with dementia was developed. The training combines the expertise of geriatric psychiatry, geriatric care, and educational psychology. Caregivers acquire and deepen competencies required to improve communication in dementia care. The training was evaluated with a pre-post-control group design and time-series analyses. Twenty-four informal caregivers participated in the study. RESULTS: The results of the study provide evidence that TANDEM training increases caregivers' use of strategies that are relevant for communication in dementia care and the care receivers' QoL. CONCLUSION: The results of research in this program show the relevance of including caregivers in interventions and the importance of communication for the QoL of people with dementia.

Approaching Phosphorescence Lifetimes in Solution: The Two-Component Polarizable-Embedding Approximate Coupled-Cluster Method.

Theoretical description of phosphorescence lifetimes in the condensed phase requires a method that takes into account both spin-orbit coupling and solvent-solute interactions. To obtain such a method, we have coupled our recently developed two-component coupled-cluster method with singles and approximated doubles to a polarizable environment. With this new method, we investigate how different solvents effect the electronic phosphorescence energies and lifetimes of 4H-pyran-4-thione.

Analytical Gradients for the MSINDO-sCIS and MSINDO-UCIS Method: Theory, Implementation, Benchmarks, and Examples.

Analytical expressions for the sCIS (scaled configuration interaction singles) and UCIS (unrestricted CIS) energy gradients are presented for the semiempirical method MSINDO. The theoretical background of the derivation of the analytical gradients is presented, and the implementation into the MSINDO program package is described. The computational efficiency of the underlying Z-vector method is greatly enhanced by making use of the transpose-free quasiminimal residual (TFQMR) algorithm. Benchmark timing tests are compared to the widely used TD-B3LYP approach. For a statistical evaluation of the accuracy of MSINDO-sCIS, geometry optimizations are performed for a small set of organic molecules in selected excited states. The obtained results are compared to CASPT2 and TD-B3LYP/TZVP. In order to demonstrate the applicability of the present approach to periodic systems within the cyclic cluster model, we present first calculations of the excited state structure of ethyne adsorbed on the NaCl (100) surface.

MSINDO-sCIS: A New Method for the Calculation of Excited States of Large Molecules.

Theoretical background, parametrization, and performance of the semiempirical configuration interaction singles (CIS) method MSINDO-sCIS designed for the calculation of optical spectra of large organic molecules are presented. The CIS Hamiltonian is modified by scaling of the Coulomb and exchange integrals and a semiempirical correction. For a recently proposed benchmark set of 28 medium-sized organic molecules, vertical excitation energies for singlet and triplet states are calculated and statistically evaluated. A full reparameterization of the MSINDO method for both ground and excited state properties was necessary. The results of the reparameterized MSINDO-sCIS method are compared to the currently best semiempirical method for excited states, OM3-CISDTQ, and to other standard methods, such as MNDO and INDO/S. The mean absolute deviation with respect to the theoretical best estimates (TBEs) for MSINDO-sCIS is 0.44 eV, comparable to the OM3 method but significantly smaller than for INDO/S. The computational effort is strongly reduced compared to OM3-CISDTQ and OM3-MRCISD, since only single excitations are taken into account. Higher excitations are implicitly included by parametrization and an empirical correction term. By application of the Davidson-Liu block diagonalization method, high computational efficiency is achieved. Furthermore, it is demonstrated that the MSINDO-sCIS method correctly describes charge-transfer (CT) states that represent a problem for time-dependent density functional theory (TD-DFT) methods.