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

Cells are essential to understanding health and disease, yet traditional models fall short of
modeling and simulating their function and behavior. Advances in AI and omics offer …

After two decades of continued development of the Martini coarse-grained force field (CG
FF), further refinment of the already rather accurate Martini lipid models has become a …

Coarse-grained molecular dynamics simulations enable the modeling of increasingly
complex systems at millisecond timescales. The transferable coarse-grained force field …

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

Molecular dynamics (MD) simulations are keeping computers busy around the world,
generating a huge amount of data that is typically not open to the scientific community …

Biology spans a continuum of length and time scales. Individual experimental methods only
glimpse discrete pieces of this spectrum but can be combined to construct a more holistic …

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 …

We present FreeDTS software for performing computational research on biomembranes at
the mesoscale. In this software, a membrane is represented by a dynamically triangulated …

Exascale supercomputers have opened the door to dynamic simulations, facilitated by AI/ML
techniques, that model biomolecular motions over unprecedented length and time scales …