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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
1862014
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
892011
Quasichemical and structural analysis of polarizable anion hydration
DM Rogers, TL Beck
The Journal of chemical physics 132 (1), 2010
782010
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
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
492015
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
392021
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
38*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
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
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
302022
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
252020
An information theory approach to nonlinear, nonequilibrium thermodynamics
DM Rogers, TL Beck, SB Rempe
Journal of statistical physics 145, 385-409, 2011
18*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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