Marcelo Depolo Polêto

13PUBLICATIONS
27CO-AUTHORS
Proteomics and intermolecular interactions (excl. medical proteomics)Proteins and peptidesComputer aided designCheminformatics and quantitative structure-activity relationshipsWaste management, reduction, reuse and recycling
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Publications (13)

|Jun 24, 2026
Comparing Enhanced Sampling Methods in Exploring the Conformational Space of β-Catenin17-48.

|Oct 06, 2025
Structural Modeling of NTPDase-Substrate Complexes Preserving Catalytic Experimental Features.

João Victor B de Moraes, Marcelo D Polêto, Raissa B de Castro

|Aug 22, 2025
Running Gaussian-accelerated Molecular Dynamics Simulations in NAMD [Article v1.0].

Haley M Michel, Marcelo D Polêto, Justin A Lemkul

|Feb 10, 2025
Fragment Screening Reveals Novel Scaffolds against Sirtuin-2-Related Protein 1 from Trypanosoma brucei.

Renan A Gomes, Marcelo D Polêto, Hugo Verli

|Jan 20, 2025
Structural and Electronic Properties of Poly(ethylene terephthalate) (PET) from Polarizable Molecular Dynamics Simulations.

Marcelo D Polêto, Justin A Lemkul

|Jun 24, 2024
Structural Dynamics of the Methyl-Coenzyme M Reductase Active Site Are Influenced by Coenzyme F430 Modifications.

Marcelo D Polêto, Kylie D Allen, Justin A Lemkul

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Frequent Collaborators

6 joint publications

Justin A Lemkul

2 joint publications

Raphael de Souza Vasconcellos

2 joint publications

Pablo R Arantes

2 joint publications

Hugo Verli