Jeremy Smith Governor's Chair and Director, UT-ORNL Center for Molecular Biophysics Contact SMITHJC@ORNL.GOV All Publications 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 Disordered Proteins 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 Reproduce Known Ligand Binding? Environmental Mercury Chemistry – In Silico Identification of Binding Sites for Efflux Pump Inhibitors of the AcrAB-TolC Component AcrA Neutron scattering in the biological sciences: progress and prospects The importance of the membrane interface as the reference state for membrane protein stability Quantum Mechanical/Molecular Mechanical Analysis of the Catalytic Mechanism of Phosphoserine Phosphatase High-performance Molecular Dynamics Simulation for Biological and Materials Sciences: Challenges of Performance Portability Molecular-level driving forces in lignocellulosic biomass deconstruction for bioenergy Pagination First page « First Previous page ‹‹ … Page 3 Current page 4 Page 5 … Next page ›› Last page Last » Key Links ORCID Organizations Biological and Environmental Systems Science Directorate Biosciences Division
