Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction
A central quantity of interest in molecular biology and medicine is the free energy of binding
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding …
of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding …
Refining the causal loop diagram: A tutorial for maximizing the contribution of domain expertise in computational system dynamics modeling.
Complexity science and systems thinking are increasingly recognized as relevant
paradigms for studying systems where biology, psychology, and socioenvironmental factors …
paradigms for studying systems where biology, psychology, and socioenvironmental factors …
[HTML][HTML] The application of big data to cardiovascular disease: paths to precision medicine
JA Leopold, BA Maron, J Loscalzo - The Journal of clinical …, 2020 - Am Soc Clin Investig
Advanced phenotyping of cardiovascular diseases has evolved with the application of high-
resolution omics screening to populations enrolled in large-scale observational and clinical …
resolution omics screening to populations enrolled in large-scale observational and clinical …
[HTML][HTML] Multiscale computational modeling of vascular adaptation: a systems biology approach using agent-based models
The widespread incidence of cardiovascular diseases and associated mortality and
morbidity, along with the advent of powerful computational resources, have fostered an …
morbidity, along with the advent of powerful computational resources, have fostered an …
[HTML][HTML] Mapping the multicausality of Alzheimer's disease through group model building
Alzheimer's disease (AD) is a complex, multicausal disorder involving several
spatiotemporal scales and scientific domains. While many studies focus on specific parts of …
spatiotemporal scales and scientific domains. While many studies focus on specific parts of …
[HTML][HTML] Non-intrusive and semi-intrusive uncertainty quantification of a multiscale in-stent restenosis model
Abstract The In-Stent Restenosis 2D model is a full y coupled multiscale simulation of post-
stenting tissue growth, in which the most costly submodel is the blood flow simulation. This …
stenting tissue growth, in which the most costly submodel is the blood flow simulation. This …
On the conservation properties in multiple scale coupling and simulation for Darcy flow with hyperbolic-transport in complex flows
We present and discuss a novel approach to deal with conservation properties for the
simulation of nonlinear complex porous media flows in the presence of the following:(1) …
simulation of nonlinear complex porous media flows in the presence of the following:(1) …
Forging of hierarchical multiscale capabilities for simulation of energetic materials
We present new capabilities for investigation of microstructure in energetic material
response for both explicit large‐scale and multiscale simulations. We demonstrate the …
response for both explicit large‐scale and multiscale simulations. We demonstrate the …
Uncertainty quantification patterns for multiscale models
Uncertainty quantification (UQ) is a key component when using computational models that
involve uncertainties, eg in decision-making scenarios. In this work, we present uncertainty …
involve uncertainties, eg in decision-making scenarios. In this work, we present uncertainty …
Multiscale modelling, simulation and computing: from the desktop to the exascale
AG Hoekstra, S Portegies Zwart… - … Transactions of the …, 2019 - royalsocietypublishing.org
This short contribution introduces a theme issue dedicated to 'Multiscale modelling,
simulation and computing: from the desktop to the exascale'. It holds a collection of articles …
simulation and computing: from the desktop to the exascale'. It holds a collection of articles …