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Jeremy C Smith
Jeremy C Smith
University of Tennessee Knoxville
Dirección de correo verificada de ornl.gov
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Año
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
MJ Abraham, T Murtola, R Schulz, S Páll, JC Smith, B Hess, E Lindahl
SoftwareX 1, 19-25, 2015
152342015
All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
AD MacKerell Jr, D Bashford, M Bellott, RL Dunbrack Jr, JD Evanseck, ...
The journal of physical chemistry B 102 (18), 3586-3616, 1998
149641998
GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit
S Pronk, S Páll, R Schulz, P Larsson, P Bjelkmar, R Apostolov, MR Shirts, ...
Bioinformatics 29 (7), 845-854, 2013
70482013
The genetic basis for bacterial mercury methylation
JM Parks, A Johs, M Podar, R Bridou, RA Hurt Jr, SD Smith, ...
Science 339 (6125), 1332-1335, 2013
9112013
All-atom empirical potential for molecular modeling and dynamics studies of proteins
AD MacKerrell, D Bashford, M Bellott, RL Dunbrack, JD Evanseck, ...
J. Phys. Chem. B 102 (18), 3586-3616, 1998
7361998
Hierarchical analysis of conformational dynamics in biomolecules: Transition networks of metastable states
F Noé, I Horenko, C Schütte, JC Smith
The Journal of chemical physics 126 (15), 2007
4602007
Is the first hydration shell of lysozyme of higher density than bulk water?
F Merzel, JC Smith
Proceedings of the National Academy of Sciences 99 (8), 5378-5383, 2002
4542002
The role of dynamics in enzyme activity
RM Daniel, RV Dunn, JL Finney, JC Smith
Annual review of biophysics and biomolecular structure 32 (1), 69-92, 2003
4392003
Protein dynamics: comparison of simulations with inelastic neutron scattering experiments
JC Smith
Quarterly reviews of biophysics 24 (3), 227-291, 1991
4011991
Ensemble docking in drug discovery
RE Amaro, J Baudry, J Chodera, Ö Demir, JA McCammon, Y Miao, ...
Biophysical journal 114 (10), 2271-2278, 2018
3652018
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
3052020
Thermodynamic stability of water molecules in the bacteriorhodopsin proton channel: a molecular dynamics free energy perturbation study
B Roux, M Nina, R Pomes, JC Smith
Biophysical journal 71 (2), 670-681, 1996
2931996
Dual function of the hydration layer around an antifreeze protein revealed by atomistic molecular dynamics simulations
DR Nutt, JC Smith
Journal of the American Chemical Society 130 (39), 13066-13073, 2008
2482008
Translational hydration water dynamics drives the protein glass transition
AL Tournier, J Xu, JC Smith
Biophysical Journal 85 (3), 1871-1875, 2003
2442003
A Model for the Photosystem II Reaction Center Core Including the Structure of the Primary Donor P680,
B Svensson, C Etchebest, P Tuffery, P Van Kan, J Smith, S Styring
Biochemistry 35 (46), 14486-14502, 1996
2421996
Common processes drive the thermochemical pretreatment of lignocellulosic biomass
P Langan, L Petridis, HM O'Neill, SV Pingali, M Foston, Y Nishiyama, ...
Green Chemistry 16 (1), 63-68, 2014
2222014
Mechanism of lignin inhibition of enzymatic biomass deconstruction
JV Vermaas, L Petridis, X Qi, R Schulz, B Lindner, JC Smith
Biotechnology for biofuels 8, 1-16, 2015
2172015
Structural mechanism of the recovery stroke in the myosin molecular motor
S Fischer, B Windshügel, D Horak, KC Holmes, JC Smith
Proceedings of the National Academy of Sciences 102 (19), 6873-6878, 2005
2132005
Principal components of the protein dynamical transition
AL Tournier, JC Smith
Physical review letters 91 (20), 208106, 2003
2092003
Mutant alcohol dehydrogenase leads to improved ethanol tolerance in Clostridium thermocellum
SD Brown, AM Guss, TV Karpinets, JM Parks, N Smolin, S Yang, ML Land, ...
Proceedings of the National Academy of Sciences 108 (33), 13752-13757, 2011
2022011
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Artículos 1–20