Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study
protein structure-related questions. Starting from the early simulation study on the …

We develop a generalizable AI-driven workflow that leverages heterogeneous HPC
resources to explore the time-dependent dynamics of molecular systems. We use this …

Visualization of molecular structures is one of the most common tasks carried out by
structural biologists, typically using software, such as Chimera, COOT, PyMOL, or VMD. In …

One of the pathways by which the scientific community confirms the validity of a new
scientific discovery is by repeating the research that produced it. When a scientific effort fails …

We seek to completely revise current models of airborne transmission of respiratory viruses
by providing never-before-seen atomic-level views of the SARS-CoV-2 virus within a …

Hybrid methods that combine quantum mechanics (QM) and molecular mechanics (MM) can
be applied to studies of reaction mechanisms in locations ranging from active sites of small …

Modeling and simulation of small molecules such as drugs and biological cofactors have
been both a major focus of computational chemistry for decades and a growing need among …

The proper functioning of biomolecules in living cells requires them to assume particular
structures and to undergo conformational changes. Both biomolecular structure and motion …

Lignin and cellulose are two of the most abundant polymers on Earth and are found in close
proximity within plant cell walls. Despite their ubiquity, relatively little is known quantitatively …

Understanding lipid dynamics and function, from the level of single, isolated molecules to
large assemblies, is more than ever an intensive area of research. The interactions of lipids …