High fidelity simulations enabled by high-performance computing will allow for unprecedented predictive power of molecular level processes that are not amenable to experimental measurement.

Scientists at PNNL were awarded nearly $12 million to better understand pathogens, how they spread, and how to prepare the nation against future outbreaks.

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.

Methods review suggests ways to use artificial intelligence and machine learning to handle missing data when integrating two or more omics approaches.

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.

Data-driven autonomous technology to rapidly design and deliver antiviral interventions targeting SARS-CoV-2 to reduce drug discovery timeline and advance bio preparedness capabilities.

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

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.

Data from increasingly complex mass spectrometry instruments met with adaptable data analysis solution.

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

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 developed a deep learning framework to identify novel molecules as drug candidates.

Hypergraphs can more faithfully identify important genes in complex immune responses.

The web-based tool, called PLATIPUS, is publicly available and interacts with publications available in the CovidScholar database.