Ada Sedova R&D Associate Scientist Contact SEDOVAAA@ORNL.GOV All Publications DIPS-Plus: The enhanced database of interacting protein structures for interface prediction 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 refinement 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 Spectroscopy and Ab Initio Simulations Amplified detection of single base mismatches with the competing-strand assay reveals complex kinetic and thermodynamic behavior of strand displacement at the electrode surface Impacts of floating-point non-associativity on reproducibility for HPC and deep learning applications Deep-Learning Interatomic Potential Connects Molecular Structural Ordering to the Macroscale Properties of Polyacrylonitrile... 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 SARS-CoV2 Billion-Compound Docking Toward designing effective exascale scientific computing workflows: experiences and best practices Pagination Current page 1 Page 2 Next page ›› Last page Last » Key Links Curriculum Vitae Google Scholar ORCID LinkedIn GitHub GitHub organization for materials projects GitHub organization for biology projects GitHub organization for deep learning numerical assurance project SC24 presenter page SC23 presenter page Organizations Biological and Environmental Systems Science Directorate Biosciences Division Biocomputing and Information Section Molecular Biophysics Group
News Multi-institutional team earns Gordon Bell Special Prize finalist nomination for rapid COVID-19 molecular docking simulations
