Stochastic-rheological Simulation of Free-fall Arm Impact in Children: Application to Playground Injuries

The aim of this study was to develop and pilot a stochastic-rheological biomechanical model to investigate the mechanics of impact fractures in the upper limbs of children who fall in everyday situations, such as when playing on playground equipment. The rheological aspect of the model characterises musculo-skeletal tissues in terms of inertial, elastic and viscous parameters. The stochastic aspect of the model allows natural variation of children's musculo-skeletal mechanical properties to be accounted for in the analysis. The relationship of risk factors, such as fall height, impact surface, child mass and bone density, to the probability of sustaining an injury in playground equipment falls were examined and found to closely match findings in epidemiological, clinical and biomechanical literature. These results suggest that the stochastic-rheological model is a useful tool for the evaluation of arm fracture risk in children. Once fully developed, information from this model will provide the basis for recommendations for modifications to playground equipment and surface standards.     

Structures of Non-canonical Tandem Base Pairs in RNA Helices: Review

Abstract

The structures of tandem non-canonical base pairs, a frequently recurring motif in RNA molecules, are reviewed and analysed. The tandem non-canonical base pair motifs can be roughly divided in three groups, containing seven subgroups based on their base pairing patterns and local geometries. Structural details and helical parameters that can be used to numerically distinguish between the subgroups are tabulated. Remarkably, while the individual helical twists of the tandem and adjacent base pair steps can be substantially smaller or larger than the typical A-form value of 32.7°, the average value is close to A-form. This and other striking regularities resulting from compensating geometrical adjustments, important for understanding and predicting the configurations of non-canonical base pairs geometries are discussed.     

Invasion of cooperators in lattice populations: Linear and non-linear public good games

A generalized version of the N-person volunteer's dilemma (NVD) Game has been suggested recently for illustrating the problem of N-person social dilemmas. Using standard replicator dynamics it can be shown that coexistence of cooperators and defectors is typical in this model. However, the question of how a rare mutant cooperator could invade a population of defectors is still open.     

Fitting dynamic growth models of biological phenomena from sample observations through Gaussian diffusion processes

This paper addresses the building of stochastic models that adequately describe dynamic phenomena and, in particular, those that occur in the Biosciences. In this context, the empirical fitting of a Gaussian diffusion process from sample data of a dynamic growth phenomenon is considered. In order to do this, a methodology based on approximations to its mean and variance functions is presented. Finally, several applications based on simulated and real data have been carried out.     

A Leap-frog Algorithm for Stochastic Dynamics

Abstract

A third-order algorithm for stochastic dynamics (SD) simulations is proposed, identical to the powerful molecular dynamics leap-frog algorithm in the limit of infinitely small friction coefficient γ. It belongs to the class of SD algorithms, in which the integration time step Δt is not limited by the condition Δt ≤ γ^?1, but only by the properties of the systematic force. It is shown how constraints, such as bond length or bond angle constraints, can be incorporated in the computational scheme. It is argued that the third-order Verlet-type SD algorithm proposed earlier may be simplified without loosing its third-order accuracy. The leap-frog SD algorithm is proven to be equivalent to the verlet-type SD algorithm. Both these SD algorithms are slightly more economical on computer storage than the Beeman-type SD algorithm.     

Generation of initial molecular dynamics configurations in arbitrary geometries and in parallel

A computational pre-processing tool for generating initial configurations of molecules for molecular dynamics simulations in geometries described by a mesh of unstructured arbitrary polyhedra is described. The mesh is divided into separate zones and each can be filled with a single crystal lattice of atoms. Each zone is filled by creating an expanding cube of crystal unit cells, initiated from an anchor point for the lattice. Each unit cell places the appropriate atoms for the user-specified crystal structure and orientation. The cube expands until the entire zone is filled with the lattice; zones with concave and disconnected volumes may be filled. When the mesh is spatially decomposed into portions for distributed parallel processing, each portion may be filled independently, meaning that the entire molecular system never needs to fit onto a single processor, allowing very large systems to be created. The computational time required to fill a zone with molecules scales linearly with the number of cells in the zone for a fixed number of molecules, and better than linearly with the number of molecules for a fixed number of mesh cells. Our tool, molConfig, has been implemented in the open source C++ code OpenFOAM.