Computational chemistry libraries from NWChem, NWChemEX, SPEC, and more are now available on Azure Quantum Elements.

ExaGO, a power grid simulation and optimization platform developed at PNNL is the first of its kind to run on Frontier.

COVID-19 infections at PNNL early in the pandemic were caused by a wide variety of viral sequences, according to a new analysis by Laboratory researchers.

Advances in understanding the nature of the chemical bond are featured in this special issue of The Journal of Chemical Physics.

Gosline works to develop computational algorithms that are uniquely targeted for rare disease work by doing foundational research in model system development. This work can be expanded to all model systems in human disease.

Advanced proteomic analysis tools dig deep into human blood plasma to understand the molecular nature of advanced alcoholic disease.

Findings show method to better prepare human lung tissue for study; it represents the latest mass spectrometry-based omics advances.

To thwart pathogens, researchers in the epidemiology field of infectious disease (ID) prediction are continuously trying to forecast when, where, and how an ID event will occur.

Silicone wristbands could be more convenient option for collecting exposure data.

New research makes molecular-level calculations of water faster and easier.

PNNL researchers developed a hybrid quantum-classical approach for coupled-cluster Green’s function theory that maintains accuracy while cutting computational costs.

PNNL scientists have developed a new mass spectrometry method for in-depth analysis of proteins in individual cells.

Proteomics revealed molecular mechanisms by which the drug Verapamil could prolong beta cell function in early-onset type 1 diabetes patients.

Quantum simulators help navigate noise on GPU-based HPC systems.

Study highlights microbiome’s role in regulating xenobiotic metabolism.

Development of a one-meter path length miniature ion mobility spectrometer based on multilevel structures for lossless ion manipulations.

Researchers characterize protein signatures that indicate Acute Kidney Injury in COVID-19 patients.

Simulations reveal advantages of using new model vs. allometric scaling for risk assessment.

A multi-institutional team has obtained information about nanoscale interactions between the spike protein of the novel coronavirus SARS-CoV-2 and common household inorganic surfaces.

Exposure to polycyclic aromatic hydrocarbons found at Superfund Sites induces enzymes in dose- and time-dependent patterns in mice.