| Repurposing therapeutics for COVID-19: Supercomputer-based docking to the SARS-CoV-2 viral spike protein and viral spike protein-human ACE2 interface M Smith, JC Smith | 330 | 2020 |
| The dynamics of single protein molecules is non-equilibrium and self-similar over thirteen decades in time X Hu, L Hong, M Dean Smith, T Neusius, X Cheng, JC Smith Nature Physics 12 (2), 171-174, 2016 | 185 | 2016 |
| Supercomputer-based ensemble docking drug discovery pipeline with application to COVID-19 A Acharya, R Agarwal, MB Baker, J Baudry, D Bhowmik, S Boehm, ... Journal of chemical information and modeling 60 (12), 5832-5852, 2020 | 174 | 2020 |
| Cosolvent pretreatment in cellulosic biofuel production: effect of tetrahydrofuran-water on lignin structure and dynamics MD Smith, B Mostofian, X Cheng, L Petridis, CM Cai, CE Wyman, ... Green Chemistry 18 (5), 1268-1277, 2016 | 141 | 2016 |
| Force-Field Induced Bias in the Structure of Aβ21-30: A Comparison of OPLS, AMBER, CHARMM, and GROMOS Force-Fields MD Smith, JS Rao, E Segelken, L Cruz Journal of Chemical Information and Modeling, 2015 | 125 | 2015 |
| Local Phase Separation of Co-Solvents Enhances Pretreatment of Biomass for Bioenergy Applications B Mostofian, CM Cai, MD Smith, L Petridis, X Cheng, CE Wyman, ... Journal of the American Chemical Society, 2016 | 97 | 2016 |
| A Multifunctional Cosolvent Pair Reveals Molecular Principles of Biomass Deconstruction AS Patri, B Mostofian, Y Pu, N Ciaffone, M Soliman, MD Smith, R Kumar, ... Journal of the American Chemical Society 141 (32), 12545-12557, 2019 | 75 | 2019 |
| Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease A Pavlova, DL Lynch, I Daidone, L Zanetti-Polzi, MD Smith, C Chipot, ... Chemical Science 12 (4), 1513-1527, 2021 | 62 | 2021 |
| Cellulose–hemicellulose interactions at elevated temperatures increase cellulose recalcitrance to biological conversion R Kumar, S Bhagia, MD Smith, L Petridis, RG Ong, CM Cai, A Mittal, ... Green Chemistry 20 (4), 921-934, 2018 | 60 | 2018 |
| Relationship between lignocellulosic biomass dissolution and physicochemical properties of ionic liquids composed of 3-methylimidazolium cations and carboxylate anions P Moyer, MD Smith, N Abdoulmoumine, SC Chmely, JC Smith, L Petridis, ... Physical Chemistry Chemical Physics 20 (4), 2508-2516, 2018 | 60 | 2018 |
| Lipid Rafts: Buffers of Cell Membrane Physical Properties JD Nickels, SM Dean, RJ Alsop, S Himbert, A Yahya, D Cordner, ... The Journal of Physical Chemistry B, 2019 | 52 | 2019 |
| Molecular Driving Forces Behind the Tetrahydrofuran-Water Miscibility Gap MD Smith, B Mostofian, L Petridis, X Cheng, JC Smith Journal of Physical Chemistry B, 2016 | 42 | 2016 |
| Impact of hydration and temperature history on the structure and dynamics of lignin D Vural, C Gainaru, H O'Neill, Y Pu, MD Smith, JM Parks, SV Pingali, ... Green Chemistry, 2018 | 40 | 2018 |
| Deconstruction of biomass enabled by local demixing of cosolvents at cellulose and lignin surfaces SV Pingali, MD Smith, SH Liu, TB Rawal, Y Pu, R Shah, BR Evans, ... Proceedings of the National Academy of Sciences, 2020 | 39 | 2020 |
| Temperature-dependent phase behaviour of tetrahydrofuran-water alters solubilization of xylan to improve co-production of furfurals from lignocellulosic biomass MD Smith, CM Cai, X Cheng, L Petridis, JC Smith Green Chemistry, 2018 | 39 | 2018 |
| An Abbreviated Historical and Structural Introduction to Lignocellulose MD Smith Understanding Lignocellulose: Synergistic Computational and Analytic Methods …, 2019 | 35 | 2019 |
| Organosolv-Water Cosolvent Phase Separation on Cellulose and its Influence on the Physical Deconstruction of Cellulose: A Molecular Dynamics Analysis MD Smith, X Cheng, L Petridis, B Mostofian, JC Smith Scientific Reports, 14494, 2017 | 34 | 2017 |
| Enhanced Sampling Simulation Analysis of the Structure of Lignin in the THF-Water Miscibility Gap MD Smith, L Petridis, X Cheng, B Mostofian, JC Smith Physical Chemistry Chemical Physics 18 (6394-6398), 2016 | 33 | 2016 |
| Tuning Proton Transfer Thermodynamics in SARS-CoV-2 Main Protease: Implications for Catalysis and Inhibitor Design L Zanetti-Polzi, MD Smith, C Chipot, JC Gumbart, DL Lynch, A Pavlova, ... Journal of Physical Chemistry Letters 12 (17), 4195–4202, 2021 | 29 | 2021 |
| Supercomputing pipelines search for therapeutics against covid-19 JV Vermaas, A Sedova, MB Baker, S Boehm, DM Rogers, J Larkin, ... Computing in Science & Engineering 23 (1), 7-16, 2020 | 29 | 2020 |
Jeremy C SmithUniversity of Tennessee KnoxvilleVerified email at ornl.gov
