Jeremy C Smith Governor's Chair and Director, UT-ORNL Center for Molecular Biophysics Contact smithjc@ornl.gov | 865.574.9635 All Publications Oak Ridge National Laboratory's Strategic Research and Development Insights for Digital Twins Inhibition of asphaltene aggregation using deep eutectic solvents: COSMO-RS calculations and experimental validation Physics-Based Machine Learning Models Predict Carbon Dioxide Solubility in Chemically Reactive Deep Eutectic Solvents High-Throughput Screening and Accurate Prediction of Ionic Liquid Viscosities Using Interpretable Machine Learning Multiscale investigation of the mechanism of biomass deconstruction in the dimethyl isosorbide/water Co-solvent pretreatment system Accurate Machine Learning for Predicting the Viscosities of Deep Eutectic Solvents Drugging the entire human proteome: Are we there yet? Targeted inhibition of MASTL kinase activity induces apoptosis in breast cancer Water molecule ordering on the surface of an intrinsically disordered protein Comparative Assessment of Pose Prediction Accuracy in RNA–Ligand Docking Structural asymmetry in FGF23 signaling Structure-guided design of a broadly cross-reactive multivalent group a streptococcal vaccine... 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 Liqu... HLA-Clus: HLA class I clustering based on 3D structure SCOMAP-XD: atomistic deuterium contrast matching for small-angle neutron scattering in biology... SARS-CoV2 Billion-Compound Docking... Accurate prediction of carbon dioxide capture by deep eutectic solvents using quantum chemistry and a neural network Amphiphilic Co-Solvents Modulate the Structure of Membrane Domains... HLA Class I Supertype Classification Based on Structural Similarity Modeling the partitioning of amphiphilic molecules and co-solvents in biomembranes... Hypothesis-Agnostic Network-Based Analysis of Real-World Data Suggests Ondansetron is Associated with Lower COVID-19 Any Caus... Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Mo... Property space mapping of Pseudomonas aeruginosa permeability to small molecules Origins of glycan selectivity in streptococcal Siglec-like adhesins suggest mechanisms of receptor adaptation... Pagination Current page 1 Page 2 Page 3 … Next page ›› Last page Last » Key Links ORCID Organizations Biological and Environmental Systems Science Directorate Biosciences Division