AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics

Lorenzo Casalino, Abigail C. Dommer, Zied Gaieb, +26

The International Journal of High Performance Computing Applications

Biophysical ModelingEngineeringComputational ModelViral DynamicMolecular Biology +20

High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor

Austin Clyde, Stephanie Galanie, Daniel W. Kneller, +27

Journal of Chemical Information and Modeling

Hypertrophic cardiomyopathy in high-fat diet-induced obesity: role of suppression of forkhead transcription factor and atrophy gene transcription

Cindy X. Fang, Feng Dong, D. Paul Thomas, +3

American Journal of Physiology-Heart and Circulatory Physiology

Metabolic DisorderGeneticsDecreased Fractional ShorteningCellular HypertrophyObesity +18

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol

Abigail C. Dommer, Lorenzo Casalino, Fiona L. Kearns, +49

The International Journal of High Performance Computing Applications

Virus StructureAerosol FormationMicroscopyAtmospheric ScienceRespiratory Aerosol +12

GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics

Maxim Zvyagin, Alexander Brace, Kyle Hippe, +32

The International Journal of High Performance Computing Applications

Evolutionary LandscapeEngineeringLanguage EvolutionGenomicsCovid-19 +14

Dynamic Profiling of β-Coronavirus 3CL M^pro Protease Ligand-Binding Sites

Eunice Cho, Margarida Rosa, Ruhi Anjum, +15

Journal of Chemical Information and Modeling

Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease

Daniel W. Kneller, Hui Li, Stephanie Galanie, +14

Journal of Medicinal Chemistry

AI-Driven Multiscale Simulations Illuminate Mechanisms of SARS-CoV-2 Spike Dynamics

Lorenzo Casalino, Abigail C. Dommer, Zied Gaieb, +25

Biophysical ModelingEngineeringComputational ModelViral DynamicMolecular Biology +20

Pandemic Drugs at Pandemic Speed: Infrastructure for Accelerating\n COVID-19 Drug Discovery with Hybrid Machine Learning- and Physics-based\n Simulations on High Performance Computers

Agastya P. Bhati, Shunzhou Wan, Dario Alfè, +26

arXiv (Cornell University)

GenSLMs: Genome-scale language models reveal SARS-CoV-2 evolutionary dynamics

Maxim Zvyagin, Alexander Brace, Kyle Hippe, +30