Jeremy C Smith Governor's Chair and Director, UT-ORNL Center for Molecular Biophysics Contact smithjc@ornl.gov | 865.574.9635 All Publications Polymer principles behind solubilizing lignin with organic cosolvents for bioenergy How to Discover Antiviral Drugs Quickly... Discovery of multidrug efflux pump inhibitors with a novel chemical scaffold... Mesophilic Pyrophosphatase Function at High Temperature: A Molecular Dynamics Simulation Study... Carotenoids promote lateral packing and condensation of lipid membranes... Four countries for science Capturing Deuteration Effects in a Molecular Mechanics Force Field: Deuterated THF and the THF–Water Miscibility Gap... Structure-based group A streptococcal vaccine design: Helical wheel homology predicts antibody cross-reactivity among streptococcal M protein–derived peptides Prediction of peptide binding to MHC using machine learning with sequence and structure-based feature sets Highly interactive, steered scientific workflows on HPC systems: optimizing design solutions... Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer... A Minimal Membrane Metal Transport System: Dynamics and Energetics of mer Proteins The AQUA‐MER databases and aqueous speciation server: A web resource for multiscale modeling of mercury speciation... Conformational Dynamics of AcrA Govern Multidrug Efflux Pump Assembly Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation... Horizontal transfer of a pathway for coumarate catabolism unexpectedly inhibits purine nucleotide biosynthesis... Ligand-Dependent Sodium Ion Dynamics within the A 2A Adenosine Receptor: A Molecular Dynamics Study... A probabilistic perspective on thermodynamic parameter uncertainties: Understanding aqueous speciation of mercury... Using Small-Angle Scattering Data and Parametric Machine Learning to Optimize Force Field Parameters for Intrinsically Disord... A Multifunctional Cosolvent Pair Reveals Molecular Principles of Biomass Deconstruction... Hydration-mediated stiffening of collective membrane dynamics by cholesterol... Biological Membrane Organization and Cellular Signaling... Ensemble Docking in Drug Discovery: How Many Protein Configurations from Molecular Dynamics Simulations are Needed To Reprodu... Environmental Mercury Chemistry – In Silico... Identification of Binding Sites for Efflux Pump Inhibitors of the AcrAB-TolC Component AcrA... Pagination First page « First Previous page ‹‹ … Page 2 Current page 3 Page 4 … Next page ›› Last page Last » Key Links ORCID Organizations Biological and Environmental Systems Science Directorate Biosciences Division