| 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 | 20462 | 2015 |
| 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 | 15883 | 1998 |
| 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 | 7768 | 2013 |
| 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 | 1052 | 2013 |
| 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 | 477 | 2007 |
| 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 | 468 | 2002 |
| Ensemble docking in drug discovery RE Amaro, J Baudry, J Chodera, Ö Demir, JA McCammon, Y Miao, ... Biophysical journal 114 (10), 2271-2278, 2018 | 455 | 2018 |
| 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 | 454 | 2003 |
| Protein dynamics: comparison of simulations with inelastic neutron scattering experiments JC Smith Quarterly reviews of biophysics 24 (3), 227-291, 1991 | 418 | 1991 |
| GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers, SoftwareX. 1–2 (2015) 19–25 MJ Abraham, T Murtola, R Schulz, S Páll, JC Smith, B Hess, E Lindahl | 374 | 2015 |
| 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 | 336 | 2020 |
| 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 | 327 | 1998 |
| 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 | 307 | 1996 |
| GROMACS: High performance molecular simulations through This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. multi-level parallelism from laptops … MJ Abraham, T Murtola, R Schulz, S Páll, JC Smith, B Hess, E Lindahl So wareX 1 (2), 19-25, 2015 | 273 | 2015 |
| 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 | 267 | 2008 |
| Membrane protein structure, function, and dynamics: a perspective from experiments and theory Z Cournia, TW Allen, I Andricioaei, B Antonny, D Baum, G Brannigan, ... The Journal of membrane biology 248, 611-640, 2015 | 261 | 2015 |
| 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 | 253 | 2014 |
| 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 | 252 | 2015 |
| Translational hydration water dynamics drives the protein glass transition AL Tournier, J Xu, JC Smith Biophysical Journal 85 (3), 1871-1875, 2003 | 250 | 2003 |
| 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 | 238 | 1996 |
Loukas PetridisStaff Scientist, Oak Ridge National LaboratoryVerified email at ornl.gov
