Jeremy C Smith Governor's Chair and Director, UT-ORNL Center for Molecular Biophysics Contact smithjc@ornl.gov | 865.574.9635 All Publications Design of Broadly Cross-Reactive M Protein–Based Group A Streptococcal Vaccines... Lpp positions peptidoglycan at the AcrA-TolC interface in the AcrAB-TolC multidrug efflux pump Correlated Response of Protein Side-Chain Fluctuations and Conformational Entropy to Ligand Binding... Reply To: Insufficient evidence for ageing in protein dynamics... Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design Antitumor T-cell Immunity Contributes to Pancreatic Cancer Immune Resistance... Cross-reactive immunogenicity of group A streptococcal vaccines designed using a recurrent neural network to identify conserv... The carboxylation status of osteocalcin has important consequences for its structure and dynamics Spontaneous rearrangement of acetylated xylan on hydrophilic cellulose surfaces Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations... Molecular dynamics analysis of the binding of human interleukin-6 with interleukin-6 α-receptor... Peptide nucleic acid Hoogsteen strand linker design for major groove recognition of DNA thymine bases Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19... Effects of sodium and calcium chloride ionic stresses on model yeast membranes revealed by molecular dynamics simulation... Supercomputing Pipelines Search for Therapeutics Against COVID-19... Structure based virtual screening identifies small molecule effectors for the sialoglycan binding protein Hsa... Solvent-induced membrane stress in biofuel production: molecular insights from small-angle scattering and all-atom molecular dynamics simulations Insight into the Catalytic Mechanism of GH11 Xylanase: Computational Analysis of Substrate Distortion Based on a Neutron Stru... Role of Capping Agents in the Synthesis of Salicylate-Capped Zinc Oxide Nanoparticles... GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 R... Combining Three-Dimensional Modeling with Artificial Intelligence to Increase Specificity and Precision in Peptide–MHC Binding Predictions Molecular Dynamics Simulation of the Structures, Dynamics, and Aggregation of Dissolved Organic Matter... Deconstruction of biomass enabled by local demixing of cosolvents at cellulose and lignin surfaces Deconstruction of biomass enabled by local demixing of cosolvents at cellulose and lignin surfaces... Pagination First page « First Previous page ‹‹ Page 1 Current page 2 Page 3 … Next page ›› Last page Last » Key Links ORCID Organizations Biological and Environmental Systems Science Directorate Biosciences Division
