Jeremy Smith Governor's Chair and Director, UT-ORNL Center for Molecular Biophysics Contact SMITHJC@ORNL.GOV All Publications Cross-reactive immunogenicity of group A streptococcal vaccines designed using a recurrent neural network to identify conserved M protein linear epitopes The carboxylation status of osteocalcin has important consequences for its structure and dynamics Peptide nucleic acid Hoogsteen strand linker design for major groove recognition of DNA thymine bases 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 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... Combining Three-Dimensional Modeling with Artificial Intelligence to Increase Specificity and Precision in Peptide–MHC Bind... Molecular Dynamics Simulation of the Structures, Dynamics, and Aggregation of Dissolved Organic Matter 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 Structure 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... 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 Discovery of multidrug efflux pump inhibitors with a novel chemical scaffold Polymer principles behind solubilizing lignin with organic cosolvents for bioenergy How to Discover Antiviral Drugs Quickly Carotenoids promote lateral packing and condensation of lipid membranes Mesophilic Pyrophosphatase Function at High Temperature: A Molecular Dynamics Simulation Study... Four countries for science Pagination First page « First Previous page ‹â¶Ä¹ … Page 2 Current page 3 Page 4 … Next page ›â¶Äº Last page Last » Key Links Organizations Biological and Environmental Systems Science Directorate Biosciences Division
