Jens Glaser Computational Scientist Contact glaserj@ornl.gov | 865.341.0597 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... 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