High-throughput virtual screening and validation of a SARS-CoV-2 main protease noncovalent inhibitor
Despite the recent availability of vaccines against the acute respiratory syndrome
coronavirus 2 (SARS-CoV-2), the search for inhibitory therapeutic agents has assumed …
coronavirus 2 (SARS-CoV-2), the search for inhibitory therapeutic agents has assumed …
Pandemic drugs at pandemic speed: infrastructure for accelerating COVID-19 drug discovery with hybrid machine learning-and physics-based simulations on high …
The race to meet the challenges of the global pandemic has served as a reminder that the
existing drug discovery process is expensive, inefficient and slow. There is a major …
existing drug discovery process is expensive, inefficient and slow. There is a major …
Data-driven scalable pipeline using national agent-based models for real-time pandemic response and decision support
This paper describes an integrated, data-driven operational pipeline based on national
agent-based models to support federal and state-level pandemic planning and response …
agent-based models to support federal and state-level pandemic planning and response …
The Framework for Assessing Changes To Sea-level (FACTS) v1. 0: a platform for characterizing parametric and structural uncertainty in future global, relative, and …
Future sea-level rise projections are characterized by both quantifiable uncertainty and
unquantifiable structural uncertainty. Thorough scientific assessment of sea-level rise …
unquantifiable structural uncertainty. Thorough scientific assessment of sea-level rise …
Exaworks: Workflows for exascale
Exascale computers will offer transformative capabilities to combine data-driven and
learning-based approaches with traditional simulation applications to accelerate scientific …
learning-based approaches with traditional simulation applications to accelerate scientific …
Impeccable: Integrated modeling pipeline for covid cure by assessing better leads
The drug discovery process currently employed in the pharmaceutical industry typically
requires about 10 years and $2–3 billion to deliver one new drug. This is both too expensive …
requires about 10 years and $2–3 billion to deliver one new drug. This is both too expensive …
The Framework for Assessing Changes To Sea-level (FACTS) v1. 0-rc: A platform for characterizing parametric and structural uncertainty in future global, relative, and …
Future sea-level rise projections are characterized by both quantifiable uncertainty and
unquantifiable, structural uncertainty. Thorough scientific assessment of sea-level rise …
unquantifiable, structural uncertainty. Thorough scientific assessment of sea-level rise …
Scalable HPC & AI infrastructure for COVID-19 therapeutics
COVID-19 has claimed more than 2.7× 106 lives and resulted in over 124× 106 infections.
There is an urgent need to identify drugs that can inhibit SARS-CoV-2. We discuss …
There is an urgent need to identify drugs that can inhibit SARS-CoV-2. We discuss …
PSI/J: A portable interface for submitting, monitoring, and managing jobs
M Hategan-Marandiuc, A Merzky… - 2023 IEEE 19th …, 2023 - ieeexplore.ieee.org
It is generally desirable for high-performance computing (HPC) applications to be portable
between HPC systems, for example to make use of more performant hardware, make …
between HPC systems, for example to make use of more performant hardware, make …
Melissa: coordinating large-scale ensemble runs for deep learning and sensitivity analyses
Large-scale ensemble runs typically consist of executing thousands of physical simulation
instances according to a range of different input parameters. These ensemble runs enable …
instances according to a range of different input parameters. These ensemble runs enable …