Jens Glaser Computational Scientist Contact GLASERJ@ORNL.GOV All Publications The role of complementary shape in protein dimerization High-Throughput Virtual Laboratory for Drug Discovery Using Massive Datasets Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 Supercomputing Pipelines Search for Therapeutics Against COVID-19 OLCF’s Advanced Computing Ecosystem (ACE): FY24 Efforts for the DOE Integrated Research Infrastructure (IRI) Program TwoFold: Highly accurate structure and affinity prediction for protein-ligand complexes from sequences... Adaptive language model training for molecular design... tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking... SARS-CoV2 Billion-Compound Docking Language Models for the Prediction of SARS-CoV-2 Inhibitors Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor Scaling SQL to the Supercomputer for Interactive Analysis of Simulation Data Automating Genetic Algorithm Mutations for Molecules Using a Masked Language Model Key Links Curriculum Vitae ORCID Organizations Computing and Computational Sciences Directorate National Center for Computational Sciences Science Engagement Section Advanced Computing for Chemistry and Materials Group
News Multi-institutional team earns Gordon Bell Special Prize finalist nomination for rapid COVID-19 molecular docking simulations
