This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir
forces, are of universal nature present at any length scale between any types of systems …

To facilitate the detection and management of potential clinical antiviral resistance, in vitro
selection of drug-resistant severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) …

The weighted ensemble (WE) strategy has been demonstrated to be highly efficient in
generating pathways and rate constants for rare events such as protein folding and protein …

Viral diseases of plants are associated with large health and economic costs. Antiviral
agents developed for mammalian organisms have had limited success for plants …

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is the causative agent
of the COVID-19 pandemic. Computer simulations of complete viral particles can provide …

The “bottom-up” approach to coarse-graining, for building accurate and efficient
computational models to simulate large-scale and complex phenomena and processes, is …

Hydrogels have emerged as promising materials for the construction of skin-like mechanical
sensors. The common design of hydrogel-based artificial skin requires a dielectric …

Accumulation of filamentous aggregates of tau protein in the brain is a pathological hallmark
of Alzheimer's disease (AD) and many other neurodegenerative tauopathies. The filaments …

Modern simulation and modeling approaches to investigation of biomolecular structure and
function rely heavily on a variety of methods—water models—to approximate the influence …