Jump performance and movement quality in 7- to 15-year-old competitive alpine skiers: a cross-sectional study.

INTRODUCTION: Injury rates in competitive alpine skiing are high. With current methods, identifying people at risk is expensive and thus often not feasible at the youth level. The aims of this study were (1) to describe the jump performance and movement quality of youth competitive alpine skiers according to age and sex, (2) to compare the jump distance among skiers of different sexes and movement quality grades, and (3) to assess the inter-rater grading reliability of the qualitative visual movement quality classification of such jumps and the agreement between live and video-based post-exercise grading. MATERIALS AND METHODS: This cross-sectional study is based on an anonymized dataset of 301 7- to 15-year-old competitive alpine skiers. The skiers performed two-legged forward triple jumps, whereby the jump distance was measured, and grades were assigned by experienced raters from the frontal and sagittal perspectives depending on the execution quality of the jumps. Furthermore, jumps were filmed and ultimately rated post-exercise. Differences in jump distance between various groups were assessed by multivariate analyses of variance (MANOVAs). Reliability was determined using Kendall's coefficient of concordance. RESULTS: The jump distance was significantly greater in U16 skiers than in U11 skiers of both sexes and in skiers with good execution quality than in those with reduced or poor execution quality. Overall, jump distance in U16 skiers significantly differed between female (5.37 m with 95% CI [5.21, 5.53]) and male skiers (5.90 m with 95%CI [5.69, 6.10]). Slightly better inter-rater grading reliability was observed for video-based post-exercise (strong agreement) ratings than for live ratings (moderate agreement). CONCLUSION: In competitive alpine skiers aged 7 to 15 years, jump performance increases with age, and around puberty, sex differences start to manifest. Our results highlight the importance of evaluating both jump distance and movement quality in youth skiers. To improve test-retest reliability, however, a video-based post-exercise evaluation is recommended.

In youth competitive alpine skiers, jump performance and movement quality matter, and both should be trained and tested.A qualitative assessment of movement quality while jumping by experts is a highly scalable and cost-effective approach; however, to ensure sufficient test-retest reliability, the assessment criteria need to be standardised and an additional video-based post-exercise assessment is recommended.

Travel patterns, risk behaviour and health problems of travellers with rheumatic diseases compared to controls: A multi-centre, observational study.

BACKGROUND: Patients with chronic conditions travel around the world more than ever. Only few studies have examined travel patterns and health outcomes of patients with rheumatic diseases during international travel. METHOD: We conducted a multi-centre prospective cohort study in Switzerland, in which we studied the immunogenicity and safety of vaccinations in patients with rheumatic diseases and travellers without rheumatic diseases (controls). Participants who travelled internationally received questionnaires 1 and 13 weeks post-travel. We compared travel patterns, risk behaviours, and travel-associated problems during and after the trips in both groups. RESULTS: 274 participants returned post-travel questionnaires (65 rheumatic patients, 209 controls). Controls more frequently travelled to subtropical/tropical destinations and stayed longer abroad. 64% of all participants experienced health problems during travel (74% rheumatic patients vs. 62% controls, P = 0.11). Pre-travel, patients reported a higher susceptibility to gastrointestinal infections . During travel, a higher percentage of rheumatic patients cancelled the day programme due to health problems (13% vs. 4%, P = 0.024). The main problems in rheumatic patients occurred due to the underlying rheumatic diseases, or were of psychological nature. Although not statistically significant, infectious disease symptoms (rhinitis, cough) occurred more frequently in controls. When only considering subtropical/tropical destinations, rheumatic patients more frequently had gastrointestinal problems during travel - and skin infections after the trip. CONCLUSIONS: This study does not support the notion that patients with rheumatic diseases should avoid international travel for an increased risk of infections. In patients with subtropical/tropical destinations, however, gastrointestinal problems may be increased during travel - and skin infections post-travel.

Time-averaged order parameter restraints in molecular dynamics simulations.

A method is described that allows experimental S(2) order parameters to be enforced as a time-averaged quantity in molecular dynamics simulations. The two parameters that characterize time-averaged restraining, the memory relaxation time and the weight of the restraining potential energy term in the potential energy function used in the simulation, are systematically investigated based on two model systems, a vector with one end restrained in space and a pentapeptide. For the latter it is shown that the backbone N-H order parameter of individual residues can be enforced such that the spatial fluctuations of quantities depending on atomic coordinates are not significantly perturbed. The applicability to realistic systems is illustrated for the B3 domain of protein G in aqueous solution.

Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packages.

The newly implemented quantum-chemical/molecular-mechanical (QM/MM) functionality of the Groningen molecular simulation (GROMOS) software for (bio)molecular simulation is described. The implementation scheme is based on direct coupling of the GROMOS C++ software to executables of the quantum-chemical program packages MNDO and TURBOMOLE, allowing for an independent further development of these packages. The new functions are validated for different test systems using program and model testing techniques. The effect of truncating the QM/MM electrostatic interactions at various QM/MM cutoff radii is discussed and the application of semiempirical versus density-functional Hamiltonians for a solute molecule in aqueous solution is compared.

New functionalities in the GROMOS biomolecular simulation software.

Since the most recent description of the functionalities of the GROMOS software for biomolecular simulation in 2005 many new functions have been implemented. In this article, the new functionalities that involve modified forces in a molecular dynamics (MD) simulation are described: the treatment of electronic polarizability, an implicit surface area and internal volume solvation term to calculate interatomic forces, functions for the GROMOS coarse-grained supramolecular force field, a multiplicative switching function for nonbonded interactions, adiabatic decoupling of a number of degrees of freedom with temperature or force scaling to enhance sampling, and nonequilibrium MD to calculate the dielectric permittivity or viscosity. Examples that illustrate the use of these functionalities are given.

Biomolecular structure refinement using the GROMOS simulation software.

For the understanding of cellular processes the molecular structure of biomolecules has to be accurately determined. Initial models can be significantly improved by structure refinement techniques. Here, we present the refinement methods and analysis techniques implemented in the GROMOS software for biomolecular simulation. The methodology and some implementation details of the computation of NMR NOE data, (3)J-couplings and residual dipolar couplings, X-ray scattering intensities from crystals and solutions and neutron scattering intensities used in GROMOS is described and refinement strategies and concepts are discussed using example applications. The GROMOS software allows structure refinement combining different types of experimental data with different types of restraining functions, while using a variety of methods to enhance conformational searching and sampling and the thermodynamically calibrated GROMOS force field for biomolecular simulation.

Definition and testing of the GROMOS force-field versions 54A7 and 54B7.

New parameter sets of the GROMOS biomolecular force field, 54A7 and 54B7, are introduced. These parameter sets summarise some previously published force field modifications: The 53A6 helical propensities are corrected through new φ/ψ torsional angle terms and a modification of the N-H, C=O repulsion, a new atom type for a charged -CH(3) in the choline moiety is added, the Na(+) and Cl(-) ions are modified to reproduce the free energy of hydration, and additional improper torsional angle types for free energy calculations involving a chirality change are introduced. The new helical propensity modification is tested using the benchmark proteins hen egg-white lysozyme, fox1 RNA binding domain, chorismate mutase and the GCN4-p1 peptide. The stability of the proteins is improved in comparison with the 53A6 force field, and good agreement with a range of primary experimental data is obtained.

GROMOS++ Software for the Analysis of Biomolecular Simulation Trajectories.

GROMOS++ is a set of C++ programs for pre- and postprocessing of molecular dynamics simulation trajectories and as such is part of the GROningen MOlecular Simulation software for (bio)molecular simulation. It contains more than 70 programs that can be used to prepare data for the production of molecular simulation trajectories and to analyze these. These programs are reviewed and the various structural, dynamic, and thermodynamic quantities that can be analyzed using time series, correlation functions, and distributions are described together with technical aspects of their implementation in GROMOS. A few examples of the use of GROMOS++ for the analysis of MD trajectories are given. A full list of all GROMOS++ programs, together with an indication of their capabilities, is given in the Appendix .

A GPU solvent-solvent interaction calculation accelerator for biomolecular simulations using the GROMOS software.

During the past few years, graphics processing units (GPUs) have become extremely popular in the high performance computing community. In this study, we present an implementation of an acceleration engine for the solvent-solvent interaction evaluation of molecular dynamics simulations. By careful optimization of the algorithm speed-ups up to a factor of 54 (single-precision GPU vs. double-precision CPU) could be achieved. The accuracy of the single-precision GPU implementation is carefully investigated and does not influence structural, thermodynamic, and dynamic quantities. Therefore, the implementation enables users of the GROMOS software for biomolecular simulation to run the solvent-solvent interaction evaluation on a GPU, and thus, to speed-up their simulations by a factor 6-9.

Disulfide bond shuffling in bovine alpha-lactalbumin: MD simulation confirms experiment.

A simple and straightforward classical molecular dynamics simulation technique is proposed to predict possible disulfide bridge shuffling. Application to bovine alpha-lactalbumin shows that shuffling can be observed on short simulation time scales and yields results in agreement with experiment.

Mechanism and thermodynamics of binding of the polypyrimidine tract binding protein to RNA.

The polypyrimidine tract binding protein (PTB) is involved in many physiological processes, including alternative splicing, internal ribosomal entry side (IRES)-mediated initiation of translation, and polyadenylation, as well as in ensuring mRNA stability. However, the role of PTB in these processes is not fully understood, and this has motivated us to undertake a computational study of the protein. PTB RNA binding domains (RBDs) 3 and 4 and their complexes with oligopyrimidine RNAs were simulated using the GROMOS simulation software using the GROMOS 45A4 force field. First, the stability and fluctuations of the tertiary fold and of the secondary structural elements in individual domains, the combined RBD34 domain, and their complexes with RNA were studied. Second, the simulation results were validated against the experimental NMR NOE data. The analysis of hydrogen bonding patterns, salt bridge networks, and stacking interactions of the RNA to the binding pockets of the protein domains showed that binding is not sequence-specific and that many RNA fragments can bind to them successfully. Further calculations of the relative free energy of binding for different polypyrimidine sequences were carried out using the thermodynamic integration (TI) and single-step perturbation (SSP) methods. It is was not possible to calculate the relative free energies with high accuracy, but the obtained results do give qualitative insights into PTB's affinity for different RNA sequences. Furthermore, the low-energy conformations of the complexes that were found provided additional information about the mechanism of binding.