Lista de obras -

An Information Theory Approach to Nonlinear, Nonequilibrium Thermodynamics

artículo científico publicado en 2011

Atomic layer deposition of L-alanine polypeptide

artículo científico publicado en 2014

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

artículo científico publicado en 2015

Design principles for K selectivity in membrane transport

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

artículo científico publicado en 2015

Extension of Kirkwood-Buff theory to the canonical ensemble

artículo científico publicado en 2018

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

artículo científico publicado en 2021

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

artículo científico publicado en 2021

Frontier: Exploring Exascale

artículo científico publicado en 2023

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

artículo científico publicado en 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.

artículo científico publicado en 2018

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

artículo científico publicado en 2023

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

artículo científico publicado en 2016

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

artículo científico publicado en 2015

Optimizing radionuclide sequestration in anion nanotraps with record pertechnetate sorption

artículo científico publicado en 2019

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

artículo científico publicado en 2011

Probing the thermodynamics of competitive ion binding using minimum energy structures

artículo científico publicado en 2011

Protein Conformational States-A First Principles Bayesian Method

artículo científico publicado en 2020

Range separation: the divide between local structures and field theories

artículo científico publicado en 2019

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

artículo científico publicado en 2015

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

artículo científico publicado en 2012

Spatiotemporal pH dynamics in concentration polarization near ion-selective membranes

artículo científico

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

artículo científico publicado en 2020

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

artículo científico publicado en 2020

Supercomputing Pipelines Search for Therapeutics Against COVID-19

artículo científico publicado en 2020

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

artículo científico publicado en 2014

Lista de obras de

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