Marcelo D. Polêto

virginia tech

13H指数

58论文数

672被引数

收录论文 15

发表时间

Comparing Enhanced Sampling Methods in Exploring the Conformational Space of β-Catenin17–48 比较增强采样方法在探索β-连环蛋白17–48构象空间中的应用

The Journal of Physical Chemistry B

IF2.9

2026-06-24

OAAI

Laura I. Gil Pineda; Marcelo D. Polêto; Haley M. Michel; Ashley M. Goodberlet; Justin A. Lemkul

Weighted Ensemble Simulations With the Drude Polarizable Model 加权集模拟与Drude可极化模型

Journal of Computational Chemistry

IF4.8

2025-11-08

OAAI

Marcelo D. Polêto; Gabriel Monteiro da Silva; Brenda M. Rubenstein; Justin A. Lemkul

Fragment Screening Reveals Novel Scaffolds against Sirtuin-2-Related Protein 1 from Trypanosoma brucei

ACS OMEGA

IF4.3

2024-12-27

OAAI

Gomes, Renan A.; Poleto, Marcelo D.; Verli, Hugo; Almeida, Vitor M.; Marana, Sandro R.; Bender, Andreas; Godoi, Bruna F.; Rodrigues, Vinicius T. L.; Emery, Flavio de S.; Trossini, Gustavo H. G.

Structural and Electronic Properties of Poly(ethylene terephthalate) (PET) from Polarizable Molecular Dynamics Simulations 可极化分子动力学模拟的聚对苯二甲酸乙二醇酯 (PET) 的结构和电子性质

MACROMOLECULES

IF5.2

2024-11-08

OAAI

Poleto, Marcelo D.; Lemkul, Justin A.

Synthesis of new non-natural l-glycosidic flavonoid derivatives and their evaluation as inhibitors of Trypanosoma cruzi ecto-nucleoside triphosphate diphosphohydrolase 1 (TcNTPDase1)

PURINERGIC SIGNALLING

IF2.4

2023-11-17

OAAI

Ribeiro, Isadora Cunha; de Moraes, Joao Victor Badaro; Mariotini-Moura, Christiane; Poleto, Marcelo Depolo; Pavione, Nancy da Rocha Torres; de Castro, Raissa Barbosa; Miranda, Izabel Luzia; Sartori, Suelen Karine; Alves, Kryssia Lohayne Santos; Bressan, Gustavo Costa; Vasconcellos, Raphael de Souza; Meyer-Fernandes, Jose Roberto; Diaz-Munoz, Gaspar; Fietto, Juliana Lopes Rangel

Differences in Conformational Sampling and Intrinsic Electric Fields Drive Ion Binding in Telomeric and TERRA G-Quadruplexes

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-10-17

OAAI

Poleto, Marcelo D.; Lemkul, Justin A.

TUPA: Electric field analyses for molecular simulations

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2022-04-22

OAAI

Poleto, Marcelo D.; Lemkul, Justin A.

Integration of experimental data and use of automated fitting methods in developing protein force fields

COMMUNICATIONS CHEMISTRY

IF6.2

2022-03-18

OAAI

Poleto, Marcelo D.; Lemkul, Justin A.

Impacts of Ca2+ cation and temperature on bovine α-lactalbumin secondary structures and foamability - Insights from computational molecular dynamics

FOOD CHEMISTRY

IF9.8

2022-01-01

OAAI

De Oliveira, Thomas Valente; Poleto, Marcelo Depolo; Barbosa, Samuel Vieira; dos Reis Coimbra, Jane Selia; De Oliveira, Eduardo Basilio

Making it Rain: Cloud-Based Molecular Simulations for Everyone

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2021-10-01

PREAI

Arantes, Pablo R.; Poleto, Marcelo D.; Pedebos, Conrado; Ligabue-Braun, Rodrigo

Rotational Profiler: A Fast, Automated, and Interactive Server to Derive Torsional Dihedral Potentials for Classical Molecular Simulations

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2020-11-19

OAAI

Rusu, Victor H.; Santos, Denys E. S.; Poleto, Marcelo D.; Galheigo, Marcelo M.; Gomes, Antonio T. A.; Verli, Hugo; Soares, Thereza A.; Lins, Roberto D.

The Lazy Life of Lipid-Linked Oligosaccharides in All Life Domains

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2019-11-26

OAAI

Arantes, Pablo R.; Pedebos, Conrado; Poleto, Marcelo D.; Pol-Fachin, Laercio; Verli, Hugo

Role of structural ions on the dynamics of the Pseudomonas fluorescens 07A metalloprotease

FOOD CHEMISTRY

IF9.8

2019-07-01

OAAI

Poleto, Marcelo D.; Alves, Maura P.; Ligabue-Braun, Rodrigo; Eller, Monique R.; De Carvalho, Antonio Fernandes