Jens Glaser Computational Scientist Contact 865.341.0597 | 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 Organizations Computing and Computational Sciences Directorate National Center for Computational Sciences Science Engagement Section Advanced Computing for Chemistry and Materials Group
