Jeremy C. Smith

Affiliations: 
Molecular Biophysics Oak Ridge National Laboratory, Oak Ridge, TN, United States 
Website:
http://cmb.ornl.gov/people/smith
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"Jeremy C. Smith"
Bio:

http://en.wikipedia.org/wiki/Jeremy_C._Smith
Jeremy C. Smith obtained his Ph.D. in Biophysics from the University of London. In October 2006, Smith became the first Governor's Chair at the University of Tennessee and also Director of the UT/ORNL Center for Molecular Biophysics at Oak Ridge National Laboratory. His move to Tennessee arose from the presence at ORNL of world-class supercomputing capabilities and the Spallation Neutron Source, as the combination of neutron scattering with computer simulation has been a sustained interest of his.

Smith has performed and directed research in high-performance computer simulation of biological macromolecules, neutron scattering in biology, the physics of proteins, enzyme catalysis, bioenergy, environmental biogeochemistry and the analysis of structural change in proteins.

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Rogers DM, Agarwal R, Vermaas JV, et al. (2023) SARS-CoV2 billion-compound docking. Scientific Data. 10: 173
Bensing BA, Stubbs HE, Agarwal R, et al. (2022) Origins of glycan selectivity in streptococcal Siglec-like adhesins suggest mechanisms of receptor adaptation. Nature Communications. 13: 2753
Glaser J, Sedova A, Galanie S, et al. (2022) Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor. Acs Pharmacology & Translational Science. 5: 255-265
Gumbart JC, Ferreira JL, Hwang H, et al. (2021) Lpp positions peptidoglycan at the AcrA-TolC interface in the AcrAB-TolC multidrug efflux pump. Biophysical Journal
Zanetti-Polzi L, Smith MD, Chipot C, et al. (2021) Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design. The Journal of Physical Chemistry Letters. 4195-4202
Spencer JA, Penfound T, Salehi S, et al. (2021) Cross-reactive immunogenicity of group A streptococcal vaccines designed using a recurrent neural network to identify conserved M protein linear epitopes. Vaccine
Vermaas JV, Sedova A, Baker MB, et al. (2020) Supercomputing Pipelines Search for Therapeutics Against COVID-19. Computing in Science & Engineering. 23: 7-16
Pavlova A, Lynch DL, Daidone I, et al. (2020) Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease. Chemical Science. 12: 1513-1527
Kapoor K, Pi M, Nishimoto SK, et al. (2020) The carboxylation status of osteocalcin has important consequences for its structure and dynamics. Biochimica Et Biophysica Acta. General Subjects. 129809
Acharya A, Agarwal R, Baker M, et al. (2020) Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19. Chemrxiv : the Preprint Server For Chemistry
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