Jeremy Smith Governor's Chair and Director, UT-ORNL Center for Molecular Biophysics Contact SMITHJC@ORNL.GOV All Publications Long-Time Mean Square Displacements in Proteins... Dynamic neutron scattering from conformational dynamics. I. Theory and Markov models Dynamic neutron scattering from conformational dynamics. II. Application using molecular dynamics simulation and Markov modeling Impact of Resistance Mutations on Inhibitor Binding to HIV-1 Integrase Soft Collective Fluctuations Governing Hydrophobic Association... Catalytic mechanism and origin of high activity of cellulase TmCel12A at high temperature: a quantum mechanical/molecular mec... Solvent-Driven Preferential Association of Lignin with Regions of Crystalline Cellulose in Molecular Dynamics Simulation Ab Initio Study of Molecular Interactions in Cellulose Iα... Simulation of a cellulose fiber in ionic liquid suggests a synergistic approach to dissolution... Zaccai neutron resilience and site-specific hydration dynamics in a globular protein... Why mercury prefers soft ligands VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers The Genetic and Enzymatic Basis of Bacterial Mercury Methylation... Three Entropic Classes of Side Chain in a Globular Protein GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit... Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations Elastic and Conformational Softness of a Globular Protein Alteration of Water Structure by Peptide Clusters Revealed by Neutron Scattering in the Small-Angle Region (below 1 Ã…^−1)... Down-regulation of the Caffeic acid O-methyltransferase Gene in Switchgrass Reveals a Novel Monolignol Analog REACH Coarse-Grained Simulation of a Cellulose Fiber Stereoselection in the diels–alderase ribozyme: A molecular dynamics study... Surface Hydration Amplifies Single-Well Protein Atom Diffusion Propagating into the Macromolecular Core Molecular Simulation in the Energy Biosciences... Molecular simulation as a tool for studying lignin... DNA Bending Potentials for Loop-Mediated Nucleosome Repositioning Pagination First page « First Previous page ‹â¶Ä¹ … Page 8 Current page 9 Page 10 … Next page ›â¶Äº Last page Last » Key Links Organizations Biological and Environmental Systems Science Directorate Biosciences Division
