The molecular details involved in the folding, dynamics, organization, and interaction of
proteins with other molecules are often difficult to assess by experimental techniques …

Biological membranes exhibit diversity in their shapes and complexity in chemical
compositions that are linked to many cellular functions. These two central features of …

Molecular dynamics simulations play an increasingly important role in the rational design of
(nano)-materials and in the study of biomacromolecules. However, generating input files …

The different combinations of molecular dynamics simulations with coarse-grained
representations have acquired considerable popularity among the scientific community …

Biological membranes (biomembranes) are one of the most complicated structures that
allow life to exist. Investigating their structure, dynamics, and function is crucial for advancing …

Viral outbreaks remain a serious threat to human and animal populations and motivate the
continued development of antiviral drugs and vaccines, which in turn benefits from a …

The march toward exascale computing will enable routine molecular simulation of larger
and more complex systems, for example, simulation of entire viral particles, on the scale of …

Dimensionality reduction via coarse grain modeling is a valuable tool in biomolecular
research. For large assemblies, ultra coarse models are often knowledge-based, relying on …

Highlights•Molecular dynamics simulations are the central technique uniting the field of
computational virology.•Viruses responsible for recent epidemics and pandemics have been …

The outermost surface layer of any virus is formed by either a capsid shell or envelope. Such
layers have traditionally been thought of as immovable structures, but it is becoming …