A. S. F. Oliveira

This study uses dynamical nonequilibrium molecular dynamics simulations to investigate how SARS-CoV-2 main protease dynamically recognizes and responds to substrate binding, revealing key conformational changes and substrate selectivity mechanisms.

This paper uses D-NEMD simulations to study how the fatty acid site in the glycosylated SARS-CoV-2 spike modulates its structure and function, revealing allosteric networks and the role of glycans.

The paper uses four in silico methods to analyze allostery in K-Ras4B, showing how different 'languages' of allostery change with GTP perturbation.

The paper uses D-NEMD simulations to identify allosteric sites and resistance-associated networks in SARS-CoV-2 Mpro.

This study creates human cellular models of β-thalassemia to analyze disease phenotype and develops an assay to assess treatment responses.

This study compares how SARS-CoV-2 spike variants respond to linoleic acid removal using simulations, finding significant differences in allosteric connections that may affect transmissibility and virulence.

This study uses molecular dynamics simulations to analyze how full and partial agonists induce different conformational changes in the α4β2 nicotinic acetylcholine receptor, affecting signal propagation.

The paper investigates protein transport through the Sec-machinery, finding that arginine diffusion limits transport and PMF contributes via a proton ratchet mechanism.

This paper identifies and validates a novel imidazopyridine scaffold as a microtubule inhibitor through virtual screening and docking, showing antiproliferative and apoptotic effects in cancer cells.

This study identifies allosteric communication pathways in Class A β-lactamases using molecular dynamics simulations, showing how amino acid substitutions affect enzyme activity and antibiotic resistance.