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Uncertainty quantification via ABC-MCMC with copulas as well as global sensitivity analysis for ODE models in systems biology. This R package can approximate the posterior probability density of Parameters for Ordinary Differential Equation models. The ABC sampler used here is developed to be fairly model agnostic, but the supplied tool set and R functions specifically target ODEs as they are fast enough to simulate to permit Bayesian methods. Bayesian methods for parameter estimation are resource intensive and therefore require some consideration of efficiency in simulation. Other modeling frameworks exist, with benefits of higher accuracy in specific scenarios (e.g. low molecule count), or reduced complexity (rule based models). We have written a sibling library for R that facilitates the simulation of systems biology specific models using the GNU scientific library solvers (and models written in C). With powerful enough computing hardware, or small enough models, these frameworks can be combined with this package. We write models using the SBtab format and automatically generate C-code as well as R-code for them, the R-code can be used with deSolve (an R package) while the C-code is compatible with gsl_odeiv2 solvers. Code generation is done via SBtabVFGEN (an R package) and vfgen (a standalone software). In addition, we are writing our own substitution for vfgen, to avoid single points of failure. But the model setup phase can be completely sidestepped by writing the C-code manually (or generating it in any other way).

Other software

All software

3DSpineMFE

A MATLAB® toolbox that given a three-dimensional spine reconstruction computes a set of characteristic morphological measures that unequivocally determine the spine shape.

Modelling and simulation

Arbor

Arbor is a high-performance library for computational neuroscience simulations with multi-compartment, morphologically-detailed cells, from single cell models to very large networks. Arbor is written from the ground up with many-cpu and gpu architectures in mind, to help neuroscientists effectively use contemporary and future HPC systems to meet their simulation needs. Arbor supports NVIDIA and AMD GPUs as well as explicit vectorization on CPUs from Intel (AVX, AVX2 and AVX512) and ARM (Neon and SVE). When coupled with low memory overheads, this makes Arbor an order of magnitude faster than the most widely-used comparable simulation software. Arbor is open source and openly developed, and we use development practices such as unit testing, continuous integration, and validation.

Modelling and simulationCellular level simulation

BioExcel Building Blocks

BioExcel Building Blocks Workflows is a collection of biomolecular workflows to explore the flexibility and dynamics of macromolecules, including signal transduction proteins or molecules related to the Central Nervous System. Molecular dynamics setup for protein and protein-ligand complexes are examples of workflows available as Jupyter Notebooks. The workflows are built using the BioBB software library, developed in the framework of the BioExcel Centre of Excellence. BioBBis a collection of Python wrappers on top of popular biomolecular simulation tools, offering a layer of interoperability between the wrapped tools, which make them compatible and prepared to be directly interconnected to build complex biomolecular workflows.

Modelling and simulationMolecular and subcellular simulation

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