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David M. Rogers
David M. Rogers
Staff Scientist, Oak Ridge National Laboratory
Verified email at usf.edu - Homepage
Title
Cited by
Cited by
Year
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
1872014
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
Polarization and charge transfer in the hydration of chloride ions
Z Zhao, DM Rogers, TL Beck
The Journal of chemical physics 132 (1), 2010
1072010
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
782010
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
502015
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
492018
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
442011
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
402021
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
382008
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
322022
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
322015
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
322014
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
302015
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
281983
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 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
142018
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