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Jeremy Smith

Professor, Director and Governor's Chair

ORNL


Research

Jeremy Smith is director of the UT/ORNL Center for Molecular Biophysics which is dedicated to perform research at the interface of biological, environmental, physical, computational and neutron sciences.  The goal is to study and understand the function of biologically relevant molecular systems by employing supercomputer simulations in combination with biophysical experiments.


Education

  • PhD, Institut Laue-Langevin, Grenoble, France

Publications

Collignon B, Schulz R, Smith J, and Baudry J. Task-Parallel MPI Implementation of Autodock4 for Docking of Very Large Databases of Compounds Using High Performance Super-Computers. Journal of Computational Chemistry. (in press)

Guo HB, Parks J, Johs A, and Smith J. Mercury Detoxification by Bacteria: Simulations of Transcription Activation and Mercury-Carbon Bond Cleavage in Modeling of Molecular Properties. Springer. (in press)

Noe F, Doose S, Daidone I, Lollmann M, Sauer M, Chodera J, and Smith J. Dynamical Fingerprints: Probing Individual Relaxation Processes in Biomolecular Dynamics with Simulations and Kinetic Experiments. Proceedings of the National Academy of Sciences. (in press)

Parks J, Imhof P, and Smith J. Understanding Enzyme Catalysis Using Computer Simulation. Wiley. Encyclopedia of Catalysis, 2nd edition. (in press)

Prinz JH, Held M, Smith J., and Noe F. Efficient Computation, Sensitivity and Error Analysis of Committor Probabilities for Complex Dynamical Processes. Multiscale Modeling and Simulation. (in press)

Smith J, Krishnan M, Petridis L, and Smolin N. Structure and Dynamics of Biological Systems: Integration of Neutron Scattering with Computer Simulation. Dynamics of Soft Matter. (in press)

Splettstoesser T, Holmes K, Noe F, and Smith J. Structural Modeling and Molecular Dynamics Simulation of the Actin Filament. PROTEINS: Structure, Function, and Bioinformatics. (in press)

Bondar AN, Fischer S, and Smith J. Water Pathways in the Bacteriorhodopsin Proton Pump. Journal of Membrane Biology, 239(1-2):73-84. (2011)

Neusius T, Daidone I, Sokolov I, and Smith J. Configurational Subdiffusion of Peptides: A Network Study. Physical Review E, 83:021902. (2011)

Petridis L, Pingali SV, Urban V, Heller W, O' Neil H, Foston M, Ragauskas A, and Smith J. Self-similar multiscale structure of lignin revealed by neutron scattering and molecular dynamics simulation. Physical Review E, 83:061911. (2011)


Contact Information

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