| 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 | 203* | 2012 |
| 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 | 187 | 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 | 156 | 2020 |
| Polarization and charge transfer in the hydration of chloride ions Z Zhao, DM Rogers, TL Beck The Journal of chemical physics 132 (1), 2010 | 107 | 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 | 92* | 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 | 50 | 2015 |
| 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 | 49 | 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 | 44 | 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 | 40 | 2021 |
| Molecular basis for SARS-CoV-2 spike affinity for human ACE2 receptor JM Delgado, N Duro, DM Rogers, A Tkatchenko, SA Pandit, S Varma bioRxiv, 2020.09. 10.291757, 2020 | 39* | 2020 |
| Modeling molecular and ionic absolute solvation free energies with quasichemical theory bounds DM Rogers, TL Beck The Journal of chemical physics 129 (13), 2008 | 38 | 2008 |
| 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 | 32 | 2022 |
| 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 | 32 | 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 | 32 | 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 | 30 | 2015 |
| 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 |
| 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 | 26 | 2020 |
| An information theory approach to nonlinear, nonequilibrium thermodynamics DM Rogers, TL Beck, SB Rempe Journal of statistical physics 145, 385-409, 2011 | 19* | 2011 |
| Insertion of Dengue E into lipid bilayers studied by neutron reflectivity and molecular dynamics simulations JM Vanegas, F Heinrich, DM Rogers, BD Carson, S La Bauve, BC Vernon, ... Biochimica et Biophysica Acta (BBA)-Biomembranes 1860 (5), 1216-1230, 2018 | 14 | 2018 |
Susan RempeSandia National LaboratoriesEmail verificata su sandia.gov
