Lorena A. Barba group
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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
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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
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Trustworthy computational evidence through transparency and reproducibility
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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 »