Author

A. S. Nascimento

Listed by name: these papers carry no ORCID for this author, so different people with the same name may be mixed together.

Biology Disciplines

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Biophysics· 5 Biochemistry· 1

Signature Assays, Organisms & Methods

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Approach:statistical model· 4 Organism:bacteria (other)· 3 Research Focus:drug response / drug discovery· 2 Research Focus:benchmarking· 1 Approach:deep learning· 1 Approach:experimental assay· 1 Research Focus:host-pathogen & immune response· 1 Approach:mechanistic / dynamical model· 1

Frequent Co-Authors

E. C. de Azevedo· 2 shared A. C. Mafud· 1 shared A. L. C. Barra· 1 shared C. Wrenger· 1 shared G. R. Sartori· 1 shared I. Polikarpov· 1 shared J. C. dos Santos· 1 shared J. V. de Souza· 1 shared

Activity by Year

2019-2022 · peak 2/yr

Co-Author Collaboration Network

10 top collaborators · 9 mutual co-author links

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2 shared papersBiophysics

E. C. de Azevedo

Author profile →

6 papers

Recent·Most cited

Ligand Binding Free Energy Evaluation by Monte Carlo Recursion

J. V. de Souza, V. H. R. Nogueira, A. S. Nascimento

This paper evaluates ligand binding free energies using the Monte Carlo Recursion method and shows good correlation with experimental data.

bioRxiv · Aug 1, 2022Biophysics

The β-lactam Ticarcillin is a Staphylococcus aureus UDP-N-acetylglucosamine 2-epimerase binder.

E. C. de Azevedo, A. S. Nascimento

This study identifies ticarcillin as a weak binder to S. aureus UDP-N-acetylglucosamine 2-epimerase through docking screening and MD simulation.

bioRxiv · Nov 5, 2021Biophysics

Tetrazoles as PPARγ ligands: A Structural and Computational Investigation.

K. de Paula, J. C. dos Santos, A. C. Mafud, A. S. Nascimento

This paper investigates tetrazole compounds as PPARγ ligands, identifying T1, T2, and T3 with micromolar affinity and confirming their binding mode through crystal structure analysis.

bioRxiv · Feb 17, 2021Biophysics

Essential Metabolic Routes as a Way to ESKAPE from Antibiotic Resistance

A. L. C. Barra, L. d. O. C. Dantas, L. G. Morao, R. F. Gutierrez, I. Polikarpov, C. Wrenger, A. S. Nascimento

The paper examines two bacterial biosynthetic pathways as potential targets for new antibiotics, focusing on their druggability and current research status.

bioRxiv · Jan 13, 2020Biochemistry

Comparative Analysis of Electrostatic Models for Ligand Docking

G. R. Sartori, A. S. Nascimento

This study compares electrostatic models for ligand docking, finding that the Poisson-Boltzmann model improves ligand pose and enrichment compared to the Coulomb model.

bioRxiv · Jun 4, 2019Biophysics

Energy Landscape of the Domain Movement in Staphylococcus aureus UDP-N-acetylglucosamine 2-epimerase

E. C. de Azevedo, A. S. Nascimento

This study uses molecular dynamics simulations to analyze the energy landscape and conformational changes of S. aureus MnaA with and without ligands, revealing ligand-induced structural shifts and their implications for inhibitor design.

bioRxiv · Apr 17, 2019Biophysics