The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

Drug action is inherently multiscale: it connects molecular interactions to emergent
properties at cellular and larger scales. Simulation techniques at each of these different …

Protein aggregation into highly structured amyloid fibrils is associated with various diseases
including Alzheimer's disease, Parkinson's disease, and type II diabetes. Amyloids can also …

We present the Simulation Enabled Estimation of Kinetic Rates (SEEKR) package, a suite of
open-source scripts and tools designed to enable researchers to perform multiscale …

Planning support for industrial production systems aims at reducing production-related costs
and environmental impacts while creating required products with a desired quality …

Protein Kinase A (PKA) is the major receptor for the cyclic adenosine monophosphate
(cAMP) secondary messenger in eukaryotes. cAMP binds to two tandem cAMP-binding …

Modeling in neuroscience occurs at the intersection of different points of view and
approaches. Typically, hypothesis-driven modeling brings a question into focus so that a …

Highlights•The increasing tendency for using natural ingredients in product formulation
causes an increase in the complexity of product formulation.•The formulation of complex …

The article describes some problems arising in the construction of models of synthesis of
composites in modern technologies, which allow predicting the evolution of composition and …

Long-term potentiation and depression of synaptic activity in response to stimuli is a key
factor in reinforcement learning. Strengthening of the corticostriatal synapses depends on …