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 ›â¶Äº Last page Last » Key Links Curriculum Vitae Organizations Biological and Environmental Systems Science Directorate Biosciences Division Biocomputing and Information Section Molecular Biophysics Group
