Omar Demerdash Liane Russell Distinguished Fellow, Biosciences Division Contact DEMERDASHON@ORNL.GOV All Publications TCR-H: explainable machine learning prediction of T-cell receptor epitope binding on unseen datasets Physics-Based Machine Learning Models Predict Carbon Dioxide Solubility in Chemically Reactive Deep Eutectic Solvents Accurate Machine Learning for Predicting the Viscosities of Deep Eutectic Solvents Drugging the entire human proteome: Are we there yet? Predictive understanding of the surface tension and velocity of sound in ionic liquids using machine learning Quantum Chemistry-Driven Machine Learning Approach for the Prediction of the Surface Tension and Speed of Sound in Ionic Liquids Accurate prediction of carbon dioxide capture by deep eutectic solvents using quantum chemistry and a neural network Exploring the role of plant lysin motif receptor-like kinases in regulating plant-microbe interactions in the bioenergy crop Populus Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro Using diverse potentials and scoring functions for the development of improved machine-learned models for protein–ligand affinity and docking pose prediction Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 Potential pathogenicity determinants identified from structural proteomics of SARS-CoV and SARS-CoV-2 Prediction of peptide binding to MHC using machine learning with sequence and structure-based feature sets Solution structure of human myeloid-derived growth factor suggests a conserved function in the endoplasmic reticulum Using Small-Angle Scattering Data and Parametric Machine Learning to Optimize Force Field Parameters for Intrinsically Disordered Proteins Organizations Biological and Environmental Systems Science Directorate Biosciences Division Biocomputing and Information Section Molecular Biophysics Group
