This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

With the increasing concern over the environmental impact of conventional chemical
methods, environmentally friendly processes, commonly known as green chemistry, for the …

We present our latest advancements of machine-learned potentials (MLPs) based on the
neuroevolution potential (NEP) framework introduced in Fan et al.[Phys. Rev. B 104, 104309 …

Excessive polyethylene terephthalate (PET) waste causes a variety of problems. Extensive
research focused on the development of superior PET hydrolases for PET biorecycling has …

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) …

Food-derived bioactive peptides (FBPs) are gaining interest due to their great potential in
agricultural byproduct valorization and high-activity peptide screening. The introduction of …

Most steps of drug discovery are now routinely supported and accelerated by computer-
aided drug design tools. Among them, structure-based approaches use the three …

Trace-amine-associated receptors (TAARs), a group of biogenic amine receptors, have
essential roles in neurological and metabolic homeostasis. They recognize diverse …

The dissolution of minute concentration of polymers in wall-bounded flows is well-known for
its unparalleled ability to reduce turbulent friction drag. Another phenomenon, elasto-inertial …

We assess costs and efficiency of state-of-the-art high-performance cloud computing and
compare the results to traditional on-premises compute clusters. Our use case is atomistic …