Jeremy Smith Governor's Chair and Director, UT-ORNL Center for Molecular Biophysics Contact SMITHJC@ORNL.GOV All Publications 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 Porting Adaptive Ensemble Molecular Dynamics Workflows to the Summit Supercomputer Highly interactive, steered scientific workflows on HPC systems: optimizing design solutions 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 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... Conformational Dynamics of AcrA Govern Multidrug Efflux Pump Assembly Generation of the configurational ensemble of an intrinsically disordered protein from unbiased molecular dynamics simulation 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 Identification of Binding Sites for Efflux Pump Inhibitors of the AcrAB-TolC Component AcrA 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 Quantum Mechanical/Molecular Mechanical Analysis of the Catalytic Mechanism of Phosphoserine Phosphatase Neutron scattering in the biological sciences: progress and prospects The importance of the membrane interface as the reference state for membrane protein stability High-performance Molecular Dynamics Simulation for Biological and Materials Sciences: Challenges of Performance Portability Molecular-level driving forces in lignocellulosic biomass deconstruction for bioenergy Quantum Chemical Approach for Calculating Stability Constants of Mercury Complexes 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
