Laboratório Nacional de Computação Científica

Analysis of immediate upstream gene regions in orthopoxvirus genomes through the use of DNA Duplex Stability and explainable machine learning

Orthopoxviruses are double-stranded DNA viruses with a temporally regulated gene expression program divided into early, intermediate, and late stages. Although many temporal gene functions are known, the promoter features that distinguish expression program require more precise c...

Chromosomal bla NDM-1 embedded within mosaic genomic islands in Pseudomonas aeruginosa ST235 co-producing VIM-2 or KPC-2

ABSTRACT Chromosomal integration of carbapenemase genes in Pseudomonas aeruginosa remains rare and poorly characterized. We report the genomic resolution of two extensively drug-resistant (XDR) Pseudomonas aeruginosa ST235 clinical isolates from Southern Brazil co-producing multi...

Data-centric training enables meaningful interaction learning in protein-ligand binding affinity prediction

Predicting protein–ligand binding affinity remains a fundamental challenge in drug discovery, where deep learning models have become central. However, these models often struggle with protein and ligand biases, and their generalization to unseen targets remains limited. Here, we...

Robust topology optimization with non-Gaussian material fields using polygonal finite elements

Abstract We present a computational framework for robust topology optimization that integrates polygonal finite-element discretizations, spatially correlated non-Gaussian material modeling, and non-intrusive polynomial-chaos surrogates. Spatial uncertainty in Young’s modulus is r...