Uncertainty quantification in classical molecular dynamics
Molecular dynamics simulation is now a widespread approach for understanding complex
systems on the atomistic scale. It finds applications from physics and chemistry to …
systems on the atomistic scale. It finds applications from physics and chemistry to …
Seven challenges in the multiscale modeling of multicellular tissues
The growth and dynamics of multicellular tissues involve tightly regulated and coordinated
morphogenetic cell behaviors, such as shape changes, movement, and division, which are …
morphogenetic cell behaviors, such as shape changes, movement, and division, which are …
The impact of uncertainty on predictions of the CovidSim epidemiological code
Epidemiological modelling has assisted in identifying interventions that reduce the impact of
COVID-19. The UK government relied, in part, on the CovidSim model to guide its policy to …
COVID-19. The UK government relied, in part, on the CovidSim model to guide its policy to …
Ensembles are required to handle aleatoric and parametric uncertainty in molecular dynamics simulation
Classical molecular dynamics is a computer simulation technique that is in widespread use
across many areas of science, from physics and chemistry to materials, biology, and …
across many areas of science, from physics and chemistry to materials, biology, and …
Ensemble-Based Approaches Ensure Reliability and Reproducibility
It is increasingly widely recognized that ensemble-based approaches are required to
achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose …
achieve reliability, accuracy, and precision in molecular dynamics calculations. The purpose …
[HTML][HTML] Quantifying uncertainties in direct numerical simulations of a turbulent channel flow
Direct numerical simulation (DNS) provides unrivalled levels of detail and accuracy for
simulating turbulent flows. However, like all numerical methods, DNS is subject to …
simulating turbulent flows. However, like all numerical methods, DNS is subject to …
Utilising activity patterns of a complex biophysical network model to optimise intra-striatal deep brain stimulation
A large-scale biophysical network model for the isolated striatal body is developed to
optimise potential intrastriatal deep brain stimulation applied to, eg obsessive-compulsive …
optimise potential intrastriatal deep brain stimulation applied to, eg obsessive-compulsive …
Global ranking of the sensitivity of interaction potential contributions within classical molecular dynamics force fields
Uncertainty quantification (UQ) is rapidly becoming a sine qua non for all forms of
computational science out of which actionable outcomes are anticipated. Much of the …
computational science out of which actionable outcomes are anticipated. Much of the …
Computational toolkits for model-based design and optimization
Highlights•Systematically review 82 model-based design (MBD) toolkits.•Dynamic,
multiscale, and interdisciplinary grand challenges drive software trends.•Organize MBD …
multiscale, and interdisciplinary grand challenges drive software trends.•Organize MBD …
VECMAtk: a scalable verification, validation and uncertainty quantification toolkit for scientific simulations
We present the VECMA toolkit (VECMAtk), a flexible software environment for single and
multiscale simulations that introduces directly applicable and reusable procedures for …
multiscale simulations that introduces directly applicable and reusable procedures for …