Large-scale computational molecular models provide scientists a means to investigate the
effect of microscopic details on emergent mesoscopic behavior. Elucidating the relationship …

By averaging over atomic details, coarse-grained (CG) models provide profound
computational and conceptual advantages for studying soft materials. In particular, bottom …

Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

Large biomolecular structures are being determined experimentally on a daily basis using
established techniques such as crystallography and electron microscopy. In addition …

Coarse-grained (CG) molecular dynamics enables the study of biological processes at
temporal and spatial scales that would be intractable at an atomistic resolution. However …

Anton 3 is the newest member in a family of supercomputers specially designed for atomic-
level simulation of molecules relevant to biology (eg, DNA, proteins, and drug molecules) …

To date, no effective vaccines or therapies are available against the severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2), the causative pandemic agent of the coronavirus …

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

SARS-CoV-2 encodes four structural proteins incorporated into virions, spike (S), envelope
(E), nucleocapsid (N), and membrane (M). M plays an essential role in viral assembly by …

Glycoscience assembles all the scientific disciplines involved in studying various molecules
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …