List of works - David M. Rogers

An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics

scientific article

Atomic layer deposition of L-alanine polypeptide.

scientific article published on 4 November 2014

Catalytic Role of the Substrate Defines Specificity of Therapeutic l-Asparaginase.

scientific article published on 2 July 2015

Design principles for K selectivity in membrane transport

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration.

scientific article published in July 2015

Extension of Kirkwood-Buff theory to the canonical ensemble

scientific article published in February 2018

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

scientific article published on 21 May 2021

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

preprints

Frontier: Exploring Exascale

scientific article published on 14 November 2023

Hardware-Agnostic Interactive Exascale In Situ Visualization of Particle-In-Cell Simulations

scientific article published on 26 June 2023

High-throughput virtual laboratory for drug discovery using massive datasets

Hydration and Dispersion Forces in Hydroxypropylcellulose Phase Behavior

scientific article published on 29 May 2019

Insertion of dengue E into lipid bilayers studied by neutron reflectivity and molecular dynamics simulations.

scientific article published on 12 February 2018

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

scientific article published on 15 November 2023

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

scientific article published on 14 July 2016

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

scientific article published on 3 January 2015

Optimizing radionuclide sequestration in anion nanotraps with record pertechnetate sorption

scientific article published on 09 April 2019

Perspectives on: ion selectivity: design principles for K+ selectivity in membrane transport.

scientific article

Probing the thermodynamics of competitive ion binding using minimum energy structures

scientific article

Protein Conformational States-A First Principles Bayesian Method

scientific article published on 31 October 2020

Range separation: the divide between local structures and field theories

scholarly article published on Substantia in 2019

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

scientific article published on 01 February 2015

Reply to "comment on 'Probing the thermodynamics of competitive ion binding using minimum energy structures'"

scientific article published on 22 June 2012

Spatiotemporal pH dynamics in concentration polarization near ion-selective membranes

scientific article published on 25 June 2014

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

scientific article published on 29 July 2020

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

scientific article published on 16 December 2020

Supercomputing Pipelines Search for Therapeutics Against COVID-19

scientific article published on 06 November 2020

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

scientific article

List of works by David M. Rogers

An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics

Atomic layer deposition of L-alanine polypeptide.

Catalytic Role of the Substrate Defines Specificity of Therapeutic l-Asparaginase.

Design principles for K selectivity in membrane transport

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration.

Extension of Kirkwood-Buff theory to the canonical ensemble

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

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

Frontier: Exploring Exascale

Hardware-Agnostic Interactive Exascale In Situ Visualization of Particle-In-Cell Simulations

High-throughput virtual laboratory for drug discovery using massive datasets

Hydration and Dispersion Forces in Hydroxypropylcellulose Phase Behavior

Insertion of dengue E into lipid bilayers studied by neutron reflectivity and molecular dynamics simulations.

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

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

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

Optimizing radionuclide sequestration in anion nanotraps with record pertechnetate sorption

Perspectives on: ion selectivity: design principles for K+ selectivity in membrane transport.

Probing the thermodynamics of competitive ion binding using minimum energy structures

Protein Conformational States-A First Principles Bayesian Method

Range separation: the divide between local structures and field theories

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

Reply to "comment on 'Probing the thermodynamics of competitive ion binding using minimum energy structures'"

Spatiotemporal pH dynamics in concentration polarization near ion-selective membranes

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19

Supercomputing Pipelines Search for Therapeutics Against COVID-19

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

Three practical workflow schedulers for easy maximum parallelism