The Rosetta software for macromolecular modeling, docking and design is extensively used
in laboratories worldwide. During two decades of development by a community of …

Molecular dynamics (MD) simulation is a rigorous theoretical tool that when used efficiently
could provide reliable answers to questions pertaining to the structure-function relationship …

At the time of this writing, December 2021, potential emergence of vaccine escape variants
of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a grave global …

Protein–protein interactions (PPIs) are vital to all biological processes. These interactions
are often dynamic, sometimes transient, typically occur over large topographically shallow …

The design of proteins with novel ligand-binding functions holds great potential for
application in biomedicine and biotechnology. However, our ability to engineer ligand …

Reliable prediction of free energy changes upon amino acid substitutions (ΔΔ G s) is crucial
to investigate their impact on protein stability and protein–protein interaction. Advances in …

We provide an overview of the methods that can be used for protein structure-based
evaluation of missense variants. The algorithms can be broadly divided into those that …

Neurodegenerative tauopathies are caused by accumulation of toxic tau protein assemblies.
This appears to involve template-based seeding events, whereby tau monomer changes …

Even with the availability of vaccines, therapeutic options for COVID-19 still remain highly
desirable, especially in hospitalized patients with moderate or severe disease. Soluble …

Exascale computing has been a dream for ages and is close to becoming a reality that will
impact how molecular simulations are being performed, as well as the quantity and quality of …