Ada Sedova R&D Associate Scientist Contact sedovaaa@ornl.gov | 865.241.3336 All Publications Predicted structural proteome of Sphagnum divinum and proteome-scale annotation... Multiobjective Hyperparameter Optimization for Deep Learning Interatomic Potential Training Using NSGA-II... tinyIFD: A High-Throughput Binding Pose Refinement Workflow Through Induced-Fit Ligand Docking HPC Molecular Simulation Tries Out a New GPU: Experiences on Early AMD Test Systems for the Frontier Supercomputer... OpenMDlr: Parallel, open-source tools for general protein structure modeling and refinement from pairwise distances... Proteome-scale Deployment of Protein Structure Prediction Workflows on the Summit Supercomputer... Portability for GPU-accelerated molecular docking applications for cloud and HPC: can portable compiler directives provide pe... Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor... Addressing Load Imbalance in Bioinformatics and Biomedical Applications: Efficient Scheduling across Multiple GPUs High-Performance Deep Learning Toolbox for Genome-Scale Prediction of Protein Structure and Function... Modeling protein structures from predicted contacts with modern molecular dynamics potentials: accuracy, sensitivity, and ref... High-Throughput Virtual Laboratory for Drug Discovery Using Massive Datasets... Performance Portability of Molecular Docking Miniapp On Leadership Computing Platforms... Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19... Supercomputing Pipelines Search for Therapeutics Against COVID-19... GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 R... Exposing Key Vibrational Contributions to Properties of Organic Molecular Solids with High Signal, Low Frequency Neutron Spec... Amplified detection of single base mismatches with the competing-strand assay reveals complex kinetic and thermodynamic behav... Quantifying platinum binding on protein-functionalized magnetic microparticles using single particle-ICP-TOF-MS Tracing mechanistic pathways and reaction kinetics toward equilibrium in reactive molten salts DIPS-Plus: The enhanced database of interacting protein structures for interface prediction... SARS-CoV2 Billion-Compound Docking... Toward designing effective exascale scientific computing workflows: experiences and best practices... Highly interactive, steered scientific workflows on HPC systems: optimizing design solutions... Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer... Pagination Current page 1 Page 2 Next page ›› Last page Last » Key Links Curriculum Vitae Google Scholar ORCID LinkedIn GitHub SC23 Github organization for materials projects Github organization for biology projects Organizations Biological and Environmental Systems Science Directorate Biosciences Division Biocomputing and Information Section Molecular Biophysics Group Computing and Computational Sciences Directorate Computational Sciences and Engineering Division Advanced Computing Methods for Physical Sciences Section Computational Chemistry and Nanomaterials Sciences Group
