Lorena A. Barba group

twitter RT @pdebuyl: All considered, @JOSS_TheOJ is an outstanding choice for authors and benefits the scientific community at large. @JOSS_TheOJ i… View // Reply // Retweet // Like

High-productivity, high-performance workflow for virus-scale electrostatic simulations with Bempp-Exafmm

Preprint: arXiv:2103.01048, 1 Mar 2021. Submitted: 22 Mar. 2021. Abstract Biomolecular electrostatics is key in protein function and the chemical processes affecting it.Implicit-solvent models expressed by the Poisson-Boltzmann (PB) equation can provide insights with less computational power than full atomistic models, making large-system studies—at the scale of viruses, for example —accessible to more researchers. This paper... Continue »

ExaFMM - 10+ years, 7 re-writes. The tortuous progress of computational research

Invited talk at the ExCALIBUR workshop, Exascale Computing for System-Level Engineering

14 July 2020

https://excalibur-sle.github.io/workshop1.html

Abstract

... Continue »

550

221

twitter "ExaFMM - 10+ years, 7 re-writes. The tortuous progress of computational research"—my talk from July 2020 for the E… https://t.co/bsZZj18Fli View // Reply // Retweet // Like

twitter The Backlash—every time a woman speaks about sexism, harassment, or simply equality, strident backlash comes her wa… https://t.co/KUEKyD2nO6 View // Reply // Retweet // Like

Natalia Clementi defended her PhD thesis

Congratulations to Natalia Clementi, who successfully defended her thesis on February 16, 2021. Bravo! Natalia is from Argentina, with a degree in physics from Universidad Nacional de Córdoba. She was recruited by Prof. Barba during the VI Latin American Symposium on High-Performance Computing (HPC-Latam) in July 2013, and arrived in Washington to join the Barbagroup... Continue »

Expanding the role of HPC centres on training and collaboration for reproducibility

Invited talk at the "Computing Insights UK" conference (online), December 2020

Description:

At SC20 last month, I was invited to speak about my work and... Continue »

539

149

twitter RT @cisemag: Twenty years ago, #CiSEmag published: “Making Scientific Computations Reproducible”—a pioneering work by Jon Claerbout and col… View // Reply // Retweet // Like

Trustworthy computational evidence through transparency and reproducibility

Invited talk at SC20

http://sc20.supercomputing.org

November 17, 2020

Video link

https://youtu.be/pJiS0ReZynw

Many high-performance computing applications are of high consequence to... Continue »

598

250

twitter RT @RommieAmaro: 28 authors, 4 supercomputers, enhanced sampling, AI, spike, ACE2, glycans, and lots and lots of atoms.... Catch our Gordo… View // Reply // Retweet // Like

twitter "we aim to shift the culture of research to make data sharing commonplace and unexceptional"—new #NIH policy will t… https://t.co/6sG7UHHb5H View // Reply // Retweet // Like

Reproducible validation and replication studies in nanoscale physics

Preprint: arXiv 2008.05414, 12 Aug 2020. Submitted: July 27, 2020. Accepted: September 23, 2020. Published online: 29/03/2021 Published in print: 17/05/2021 Philosophical Transactions of the Royal Society A, 379(2197):20200068 (March 2021). https://doi.org/10.1098/rsta.2020.0068 Theme issue: ‘Reliability and reproducibility in computational science: implementing verification, validation and uncertainty quantification in silico’ – compiled and edited by P. V. Coveney, D.... Continue »