| The glutaminase activity of l-asparaginase is not required for anticancer activity against ASNS-negative cells WK Chan, PL Lorenzi, A Anishkin, P Purwaha, DM Rogers, S Sukharev, ... Blood, The Journal of the American Society of Hematology 123 (23), 3596-3606, 2014 | 210 | 2014 |
| 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 | 176 | 2020 |
| Optimizing radionuclide sequestration in anion nanotraps with record pertechnetate sorption Q Sun, L Zhu, B Aguila, PK Thallapally, C Xu, J Chen, S Wang, D Rogers, ... Nature Communications 10 (1), 1646, 2019 | 157 | 2019 |
| Structural models and molecular thermodynamics of hydration of ions and small molecules DM Rogers, D Jiao, LR Pratt, SB Rempe Annual Reports in Computational Chemistry 8, 71-127, 2012 | 122* | 2012 |
| Polarization and charge transfer in the hydration of chloride ions Z Zhao, DM Rogers, TL Beck The Journal of chemical physics 132 (1), 2010 | 108 | 2010 |
| Design principles for K+ selectivity in membrane transport S Varma, DM Rogers, LR Pratt, SB Rempe Journal of General Physiology 137 (6), 479-488, 2011 | 93 | 2011 |
| Quasichemical and structural analysis of polarizable anion hydration DM Rogers, TL Beck The Journal of chemical physics 132 (1), 2010 | 78 | 2010 |
| Dispersion-and exchange-corrected density functional theory for sodium ion hydration M Soniat, DM Rogers, SB Rempe Journal of chemical theory and computation 11 (7), 2958-2967, 2015 | 55 | 2015 |
| DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization S Das, P Motamarri, V Subramanian, DM Rogers, V Gavini Computer Physics Communications 280, 108473, 2022 | 53 | 2022 |
| Frontier: exploring exascale S Atchley, C Zimmer, J Lange, D Bernholdt, V Melesse Vergara, T Beck, ... Proceedings of the International Conference for High Performance Computing …, 2023 | 51 | 2023 |
| Accelerating QM/MM free energy computations via intramolecular force matching PS Hudson, S Boresch, DM Rogers, HL Woodcock Journal of chemical theory and computation 14 (12), 6327-6335, 2018 | 51 | 2018 |
| Probing the thermodynamics of competitive ion binding using minimum energy structures DM Rogers, SB Rempe The Journal of Physical Chemistry B 115 (29), 9116-9129, 2011 | 46 | 2011 |
| High-throughput virtual laboratory for drug discovery using massive datasets J Glaser, JV Vermaas, DM Rogers, J Larkin, S LeGrand, S Boehm, ... The International Journal of High Performance Computing Applications 35 (5 …, 2021 | 43 | 2021 |
| Molecular basis for higher affinity of SARS‐CoV‐2 spike RBD for human ACE2 receptor JM Delgado, N Duro, DM Rogers, A Tkatchenko, SA Pandit, S Varma Proteins: Structure, Function, and Bioinformatics 89 (9), 1134-1144, 2021 | 41 | 2021 |
| Modeling molecular and ionic absolute solvation free energies with quasichemical theory bounds DM Rogers, TL Beck The Journal of chemical physics 129 (13), 2008 | 39 | 2008 |
| Catalytic role of the substrate defines specificity of therapeutic L-asparaginase A Anishkin, JM Vanegas, DM Rogers, PL Lorenzi, WK Chan, P Purwaha, ... Journal of molecular biology 427 (17), 2867-2885, 2015 | 34 | 2015 |
| Spatiotemporal pH dynamics in concentration polarization near ion-selective membranes MB Andersen, DM Rogers, J Mai, B Schudel, AV Hatch, SB Rempe, ... Langmuir 30 (26), 7902-7912, 2014 | 33 | 2014 |
| Molecular basis of endosomal-membrane association for the dengue virus envelope protein DM Rogers, MS Kent, SB Rempe Biochimica et Biophysica Acta (BBA)-Biomembranes 1848 (4), 1041-1052, 2015 | 31 | 2015 |
| 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 |
| Secondary infection of a total hip replacement with Brucella abortus RE Jones, WH Berryhill, J Smith, A Hofmann, D Rogers Orthopedics 6 (2), 184-186, 1983 | 28 | 1983 |
Susan RempeSandia National LaboratoriesVerified email at sandia.gov
