Lorena A. Barba group


Reproducible validation and replication studies in nanoscale physics

Preprint: arXiv 2008.05414, 12 Aug 2020. Submitted: July 27, 2020. Accepted: September 23, 2020. Philosophical Transactions of the Royal Society A, 379(2197):20200068 (March 2021). Abstract Credibility building activities in computational research include verification and validation, reproducibility and replication, and uncertainty quantification. Though orthogonal to each other, they are related. This paper presents validation and replication... Continue »

Computational nanoplasmonics in the quasistatic limit for biosensing applications

Preprint: arXiv 1812.10722 Dec. 31, 2018. Submitted: Dec. 31, 2018; Jan. 20, 2019; Mar. 20, 2019. Accepted: Nov. 1. Published: Dec. 16, 2019. DOI: 10.1103/PhysRevE.100.063305 Abstract This work uses the long-wavelength limit to compute LSPR response of biosensors, expanding the open-source PyGBe code to compute the extinction cross-section of metallic nanoparticles in the presence of any target... Continue »

Probing protein orientation near charged surfaces

First version submitted: 31 March 2015. Submission of split papers: June 7 & June 12. Accepted: 4 Sept. & 26 Dec. 2015.   UPDATE: The material in the original manuscript was split in two papers, submitted to different peer-reviewed journals. The editorial decision on the first submission was that the paper was out of scope... Continue »

Accepted: Biomolecular electrostatics solver using Python and GPUs

Submitted: 20 September, 2013. Accepted: 24 October, 2013. This paper presents a study of the effect of solvent-filled cavities and Stern layers in a biomolecular electrostatics solver based on a boundary integral formulation. The tool for this study was the PyGBe code: a solver for biomolecular electrostatics using Python, GPUs and boundary elements. To determine... Continue »