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Micholas Dean Smith
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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
3152020
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
1792016
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
1562020
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
1312016
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
1122015
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
912016
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
672019
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
592021
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
552018
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
532018
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
452019
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
382016
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
352018
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
342018
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
322020
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
312017
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
312016
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
262021
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
262020
An Abbreviated Historical and Structural Introduction to Lignocellulose
MD Smith
Understanding Lignocellulose: Synergistic Computational and Analytic Methods …, 2019
232019
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