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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 451 records · Page 25
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DOE OSTI2025

Exploration of structure-activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment linking and active learning

The macrodomain of severe acute respiratory syndrome coronavirus 2 nonstructural protein 3 is required for viral pathogenesis and is an emerging antiviral target. We previously performed an x-ray crystallography–based fragment screen and found submicromolar inhibitors by fragment linking. However, these compounds had poor membrane permeability and liabilities that complicated optimization. Here, we developed a shape-based virtual screening pipeline—FrankenROCS. We screened the Enamine high-throughput collection of 2.1 million compounds, selecting 39 compounds for testing, with the most potent binding with a 130 μM median inhibitory concentration (IC 50 ). We then paired FrankenROCS with an active learning algorithm (Thompson sampling) to efficiently search the Enamine REAL database of 22 billion molecules, testing 32 compounds with the most potent binding with a 220 μM IC 50 . Further optimization led to analogs with IC 50 values better than 10 μM. This lead series has improved membrane permeability and is poised for optimization. FrankenROCS is a scalable method for fragment linking to exploit synthesis-on-demand libraries.

Science & Technology - Other Topics↗
DOE OSTI2021

Large-scale Nonlinear Approaches for Inference of Reporting Dynamics and Unobserved SARS-CoV-2 Infections

This work focuses on estimation of unknown states and parameters in a discrete-time, stochastic, SEIR model using reported case counts and mortality data. An SEIR model is based on classifying individuals with respect to their status in regards to the progression of the disease, where S is the number individuals who remain susceptible to the disease, E is the number of individuals who have been exposed to the disease but not yet infectious, I is the number of individuals who are currently infectious, and R is the number of recovered individuals. For convenience, we include in our notation the number of infections or transmissions, T, that represents the number of individuals transitioning from compartment S to compartment E over a particular interval. Similarly, we use C to represent the number of reported cases.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

SARS-CoV-2 transmission control in California correctional facilities

LBNL provided technical assistance to the CalPROTECT project, which is a collaboration between the University of California, Berkeley and the University of California, San Francisco. The CalPORTECT team provided support and guidance to the California Department of Corrections and Rehabilitation (CDCR) and the California Correctional Health Care Services (CCHCS) in their response to the COVID-19 pandemic. The CalPROTECT team provided recommendations to mitigate the risk posed to the residents and staff who live and work in CDCR prisons through considering scientific knowledge of the virus, analyzing anonymized resident and staff level data from CCHCS, evaluation of statewide and institution-level policies, and data collection during site visits to CDCR prisons during the pandemic.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

C-NR Sars-Cov-2 (Covid-19) Timeline

At the onset of the pandemic, then C-NR Group Leader, Felicia Taw, asked Roger A. Meade to compile a timeline of covid events. The following entries are announcements, statements, and email messages from the World Health Organization, the LANL homepage, LANL managers and by C Division manager and staff. Although the entries have been slightly edited and streamlined to enhance readability, they retain many of the original markings.

99 GENERAL AND MISCELLANEOUS↗