Personal information

No personal information available

Activities

Collapse all

Employment (3)

Oak Ridge National Laboratory: Oak Ridge, Tennessee, US

2020-01-06 to present | Computational Scientist (National Center for Computational Sciences)
Employment
Source: Self-asserted source
David M. Rogers

University of South Florida: Tampa, FL, US

2013-08-07 to 2020-01-05 | Assistant Professor (Chemistry)
Employment
Source: Self-asserted source
David M. Rogers

Sandia National Laboratories: Albuquerque, NM, US

2009-09-21 to 2013-08-01 | Postdoctoral Appointee (Nanobiology)
Employment
Source: Self-asserted source
David M. Rogers

Education and qualifications (3)

University of Cincinnati: Cincinnati, Ohio, US

2004-09-18 to 2009-12-01 | Ph.D. Physical Chemistry (Chemistry)
Education
Source: Self-asserted source
David M. Rogers

University of Cincinnati: Cincinnati, OH, US

2001-09-18 to 2004-06-12 | B.S. Chemistry (Chemistry)
Education
Source: Self-asserted source
David M. Rogers

University of Cincinnati: Cincinnati, OH, US

2001-09-18 to 2004-06-12 | Minor, Mathematics
Education
Source: Self-asserted source
David M. Rogers

Works (50 of 58)

Items per page:
Page 1 of 2

Extending quantum-mechanical benchmark accuracy to biological ligand-pocket interactions

2025-01-17 | Preprint
DOI: 10.26434/chemrxiv-2025-f6615
Contributors: Mirela Puleva; Leonardo Medrano Sandonas; Balázs Lőrincz; Jorge Charry; David M. Rogers; Péter R. Nagy; Alexandre Tkatchenko
Source: check_circle
Crossref

IRI Technology Landscape -- A survey of re-usable components and methodologies

2024-12-01 | Report
DOI: 10.2172/2498436
Contributors: David Rogers
Source: check_circle
Crossref

A High-level Design for Bidirectional Data Streaming to High-Performance Computing Systems from External Science Facilities

2024-03-01 | Report
DOI: 10.2172/2338264
Contributors: Michael Brim; Anjus George; Amir Shehata; Corwin Lester; David Rogers; Patrick Widener; Ross Miller; Gustav Jansen; Rafael Ferreira Da Silva; Sarp Oral
Source: check_circle
Crossref

Ready for the Frontier: Preparing Applications for the World’s First Exascale System

2023 | Book chapter
DOI: 10.1007/978-3-031-32041-5_10
Contributors: Reuben D. Budiardja; Mark Berrill; Markus Eisenbach; Gustav R. Jansen; Wayne Joubert; Stephen Nichols; David M. Rogers; Arnold Tharrington; O. E. Bronson Messer
Source: check_circle
Crossref

QuantumScents: Quantum-Mechanical Properties for 3.5k Olfactory Molecules

Journal of Chemical Information and Modeling
2023-12-11 | Journal article
DOI: 10.1021/acs.jcim.3c01338
Contributors: Jackson W. Burns; David M. Rogers
Source: check_circle
Crossref

Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys

2023-11-12 | Conference paper
DOI: 10.1145/3581784.3627037
Contributors: Sambit Das; Bikash Kanungo; Vishal Subramanian; Gourab Panigrahi; Phani Motamarri; David Rogers; Paul Zimmerman; Vikram Gavini
Source: check_circle
Crossref

SARS-CoV2 billion-compound docking

Scientific Data
2023-03-28 | Journal article
DOI: 10.1038/s41597-023-01984-9
Contributors: David M. Rogers; Rupesh Agarwal; Josh V. Vermaas; Micholas Dean Smith; Rajitha T. Rajeshwar; Connor Cooper; Ada Sedova; Swen Boehm; Matthew Baker; Jens Glaser et al.
Source: check_circle
Crossref

Three practical workflow schedulers for easy maximum parallelism

Software: Practice and Experience
2023-01 | Journal article
DOI: 10.1002/spe.3047
Contributors: David M. Rogers
Source: check_circle
Crossref

Research Software Engineering at Oak Ridge National Laboratory

Computing in Science & Engineering
2022-09 | Journal article
DOI: 10.1109/MCSE.2023.3260211
Contributors: Addi Malviya-Thakur; David E. Bernholdt; William F. Godoy; Gregory R. Watson; Mathieu Doucet; Mark A. Coletti; David M. Rogers; Marshall McDonnell; Jay Jay Billings; Barney Maccabe
Source: check_circle
Crossref

High-throughput virtual laboratory for drug discovery using massive datasets

The International Journal of High Performance Computing Applications
2021-09 | Journal article
DOI: 10.1177/10943420211001565
Contributors: Jens Glaser; Josh V Vermaas; David M Rogers; Jeff Larkin; Scott LeGrand; Swen Boehm; Matthew B Baker; Aaron Scheinberg; Andreas F Tillack; Mathialakan Thavappiragasam et al.
Source: check_circle
Crossref

Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes

Molecules
2021-05-21 | Journal article
DOI: 10.3390/molecules26113087
Contributors: Diego T. Gomez; Lawrence R. Pratt; David M. Rogers; Susan B. Rempe
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Free Energies of Hydrated Halide Anions: High throughput Computations on Clusters to Treat Rough Energy-Landscapes

2021-04-21 | Preprint
DOI: 10.20944/preprints202104.0583.v1
Contributors: Diego Gomez; Lawrence Pratt; David Rogers; Susan Rempe
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Supercomputing Pipelines Search for Therapeutics Against COVID-19

Computing in Science & Engineering
2021-01-01 | Journal article
DOI: 10.1109/MCSE.2020.3036540
Contributors: Josh Vincent Vermaas; Ada Sedova; Matthew B. Baker; Swen Boehm; David M. Rogers; Jeff Larkin; Jens Glaser; Micholas D. Smith; Oscar Hernandez; Jeremy C. Smith
Source: check_circle
Crossref

Protein Conformational States—A First Principles Bayesian Method

Entropy
2020-10-31 | Journal article
DOI: 10.3390/e22111242
Contributors: David M. Rogers
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Hydration and Dispersion Forces in Hydroxypropylcellulose Phase Behavior

The Journal of Physical Chemistry B
2019-06-13 | Journal article
DOI: 10.1021/acs.jpcb.9b01049
Contributors: Guy W. Dayhoff, II; David M. Rogers
Source: check_circle
Crossref

Optimizing radionuclide sequestration in anion nanotraps with record pertechnetate sorption

Nature Communications
2019-04-09 | Journal article
DOI: 10.1038/s41467-019-09630-y
Contributors: Qi Sun; Lin Zhu; Briana Aguila; Praveen K. Thallapally; Chao Xu; Jing Chen; Shuao Wang; David Rogers; Shengqian Ma
Source: check_circle
Crossref

Extension of Kirkwood-Buff theory to the canonical ensemble

The Journal of Chemical Physics
2018-02-07 | Journal article
DOI: 10.1063/1.5011696
Contributors: David M. Rogers
Source: check_circle
Crossref

Driving forces in MD simulations of transition and ‘Free’flows

Molecular Simulation
2017 | Journal article
Source: Self-asserted source
David M. Rogers

Einstein-Podolsky-Rosen paradox implies a minimum achievable temperature

Physical Review E
2017 | Journal article
Source: Self-asserted source
David M. Rogers

Maximum Entropy Closure for Flows in Transiently Driven Nonequilibrium Systems

arXiv preprint arXiv:1701.01466
2017 | Journal article
Source: Self-asserted source
David M. Rogers

Study of Insertion of Dengue E into Lipid Bilayers by Neutron Reflectivity and Molecular Dynamics Simulations

Biophysical Journal
2017 | Journal article
Source: Self-asserted source
David M. Rogers

Efficient Primitives for Standard Tensor Linear Algebra

Proceedings of the XSEDE16 Conference on Diversity, Big Data, and Science at Scale
2016 | Conference paper
Source: Self-asserted source
David M. Rogers

Method for measuring the unbinding energy of strongly-bound membrane-associated proteins

Biochimica et Biophysica Acta (BBA)-Biomembranes
2016 | Journal article
Source: Self-asserted source
David M. Rogers

New Method for Measuring the Anchoring Energy of Strongly-Bound Membrane-Associated Proteins

Biophysical Journal
2016 | Journal article
Source: Self-asserted source
David M. Rogers

Overcoming the minimum image constraint using the closest point search

Journal of Molecular Graphics and Modelling
2016 | Journal article
Source: Self-asserted source
David M. Rogers

Biomimetic membranes and methods of making biomimetic membranes

2016-11 | Other
Source: Self-asserted source
David M. Rogers

Active Role of the Substrate during Catalysis by the Therapeutic Enzyme L-Asparaginase II

Biophysical Journal
2015 | Journal article
Source: Self-asserted source
David M. Rogers

Catalytic role of the substrate defines specificity of therapeutic L-asparaginase

Journal of molecular biology
2015 | Journal article
Source: Self-asserted source
David M. Rogers

Dispersion-and exchange-corrected density functional theory for sodium ion hydration

Journal of chemical theory and computation
2015 | Journal article
Source: Self-asserted source
David M. Rogers

Molecular basis of endosomal-membrane association for the dengue virus envelope protein

Biochimica et Biophysica Acta (BBA)-Biomembranes
2015 | Journal article
Source: Self-asserted source
David M. Rogers

Probing Small-Molecule Degradation to Counter Enzyme Promiscuity.

2015 | Report
Source: Self-asserted source
David M. Rogers

Role of Electrostatic Interactions in the Anchoring of Dengue E Protein to Lipid Membranes

Biophysical Journal
2015 | Journal article
Source: Self-asserted source
David M. Rogers

Thermodynamics of Maximum Transition Entropy for Quantum Assemblies

arXiv preprint arXiv:1503.01232
2015 | Journal article
Source: Self-asserted source
David M. Rogers

Towards a Direct, By-Need Evaluator for Dependently Typed Languages

arXiv preprint arXiv:1509.07036
2015 | Journal article
Source: Self-asserted source
David M. Rogers

Real-space quadrature: A convenient, efficient representation for multipole expansions

The Journal of Chemical Physics
2015-02-21 | Journal article
DOI: 10.1063/1.4907404
Contributors: David M. Rogers
Source: check_circle
Crossref

Atomic Layer Deposition of L-Alanine Polypeptide

Journal of the American Chemical Society
2014 | Journal article
Source: Self-asserted source
David M. Rogers

Biophysical Study of the Dependence of Fusion of Dengue Virus with Host Membranes on Lipid Composition

Biophysical Journal
2014 | Journal article
Source: Self-asserted source
David M. Rogers

Spatiotemporal ph dynamics in concentration polarization near ion-selective membranes

Langmuir
2014 | Journal article
Source: Self-asserted source
David M. Rogers

The glutaminase activity of L-asparaginase is not required for anticancer activity against ASNS-negative cells

Blood
2014 | Journal article
Source: Self-asserted source
David M. Rogers

Therapeutic asparaginases

2014-09 | Other
Source: Self-asserted source
David M. Rogers

Molecular Modeling of the Attachment of the Dengue II Envelope Protein into Host Endosomal Membranes (vol 104, pg 20a, 2013)

BIOPHYSICAL JOURNAL
2013 | Journal article
Source: Self-asserted source
David M. Rogers

Computational optimization of synthetic water channels.

2012 | Report
Source: Self-asserted source
David M. Rogers

Irreversible thermodynamics

Journal of Physics: Conference Series
2012 | Conference paper
Source: Self-asserted source
David M. Rogers

Reply to “Comment on ‘Probing the Thermodynamics of Competitive Ion Binding Using Minimum Energy Structures’”

The Journal of Physical Chemistry B
2012 | Journal article
Source: Self-asserted source
David M. Rogers

Structural models and molecular thermodynamics of hydration of ions and small molecules

Annu. Rep. Comput. Chem
2012 | Journal article
Source: Self-asserted source
David M. Rogers

An information theory approach to nonlinear, nonequilibrium thermodynamics

Journal of statistical physics
2011 | Journal article
Source: Self-asserted source
David M. Rogers

Design principles for K+ selectivity in membrane transport

The Journal of general physiology
2011 | Journal article
Source: Self-asserted source
David M. Rogers

Molecular simulations of therapeutic asparaginases: Dynamics of catalytic sites.

2011 | Report
Source: Self-asserted source
David M. Rogers

Probing the thermodynamics of competitive ion binding using minimum energy structures

The Journal of Physical Chemistry B
2011 | Journal article
Source: Self-asserted source
David M. Rogers

Thermodynamic Analysis of Nanoporous Membrane Separation Processes.

2011 | Report
Source: Self-asserted source
David M. Rogers
Items per page:
Page 1 of 2

Peer review (2 reviews for 2 publications/grants)

Review activity for ACS omega. (1)
Review activity for Journal of chemical information and modeling. (1)
How many people are using ORCID?