Jeremy Smith Governor's Chair and Director, UT-ORNL Center for Molecular Biophysics Contact SMITHJC@ORNL.GOV All Publications HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales Tri-peptide reference structures for the calculation of relative solvent accessible surface area in protein amino acid residu... Multi-Conformer Ensemble Docking to Difficult Protein Targets... The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time Why Genetic Modification of Lignin Leads to Low-Recalcitrance Biomass... The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time Mechanism of lignin inhibition of enzymatic biomass deconstruction The Role of Histone Tails in the Nucleosome: A Computational Study... Determination of cellulose crystallinity from powder diffraction diagrams... X-ray Structure of a Hg2+ Complex of Mercuric Reductase (MerA) and Quantum Mechanical/Molecular Mechanical Study of Hg2+ Transfer between the C-Terminal and Buried Catalytic Site Cysteine Pairs Hydration Control of the Mechanical and Dynamical Properties of Cellulose L-arabinose binding, isomerization, and epimerization by D-xylose isomerase: X-ray/neutron crystallographic and molecular simulation study Replica-Exchange Molecular Dynamics Simulations of Cellulose Solvated in Water and in the Ionic Liquid 1-Butyl-3-Methylimidaz... Mechanism by which Untwisting of Retinal Leads to Productive Bacteriorhodopsin Photocycle States Structure and Dynamics of a Compact State of a Multidomain Protein, the Mercuric Ion Reductase Biomolecular Structure and Dynamics with Neutrons: The View from Simulation... Solvent Friction Effects Propagate over the Entire Protein Molecule through Low-Frequency Collective Modes... Hidden Regularity and Universal Classification of Fast Side Chain Motions in Proteins... Hydrolysis of DFP and the Nerve Agent (S)-Sarin by DFPase Proceeds Along Two Different Reaction Pathways: Implica-tions for E... de Gennes Narrowing Describes the Relative Motion of Protein Domains... Simulation Analysis of the Cellulase Cel7A Carbohydrate Binding Module on the Surface of the Cellulose Iβ Coarse-Grain Model for Natural Cellulose Fibrils in Explicit Water... Chemical factors that control lignin polymerization Mercury Methylation by HgcA: Theory Supports Carbanion Transfer to Hg(II) Eppur Si Muove! The 2013 Nobel Prize in Chemistry... Pagination First page « First Previous page ‹â¶Ä¹ … Page 7 Current page 8 Page 9 … Next page ›â¶Äº Last page Last » Key Links Organizations Biological and Environmental Systems Science Directorate Biosciences Division
