Marcelo D. Polêto

@usp.br

Research Associate - Department of Biotechnology
Universidade de São Paulo

Marcelo D. Polêto


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https://researchid.co/mdpoleto

RESEARCH, TEACHING, or OTHER INTERESTS

Biochemistry, Physical and Theoretical Chemistry, Biophysics, Renewable Energy, Sustainability and the Environment
31

Scopus Publications

752

Scholar Citations

13

Scholar h-index

17

Scholar i10-index

Scopus Publications

RECENT SCHOLAR PUBLICATIONS

  • Weighted ensemble simulations with the Drude polarizable model
    MD Polêto, GM Da Silva, BM Rubenstein, JA Lemkul
    Journal of Computational Chemistry 46 (30), e70264 , 2025
    2025
  • Structural Modeling of NTPDase-Substrate Complexes Preserving Catalytic Experimental Features
    JVB de Moraes, MD Polêto, RB de Castro, GC Bressan, ...
    ACS omega 10 (38), 43891-43902 , 2025
    2025
  • Running Gaussian-accelerated Molecular Dynamics Simulations in NAMD [Article v1. 0]
    HM Michel, MD Polêto, JA Lemkul
    Living journal of computational molecular science 6 (1), 3815 , 2025
    2025
    Citations: 1
  • Structural and electronic properties of poly (ethylene terephthalate)(PET) from polarizable molecular dynamics simulations
    MD Polêto, JA Lemkul
    Macromolecules 58 (1), 403-414 , 2024
    2024
    Citations: 10
  • Synthesis of new non-natural l -glycosidic flavonoid derivatives and their evaluation as inhibitors of Trypanosoma cruzi ecto-nucleoside triphosphate …
    IC Ribeiro, JVB de Moraes, C Mariotini-Moura, MD Polêto, ...
    Purinergic Signalling 20 (4), 399-419 , 2024
    2024
    Citations: 2
  • Structural Dynamics of the Methyl-Coenzyme M Reductase Active Site Are Influenced by Coenzyme F 430 Modifications
    MD Polêto, KD Allen, JA Lemkul
    Biochemistry 63 (14), 1783-1794 , 2024
    2024
    Citations: 8
  • Differences in Conformational Sampling and Intrinsic Electric Fields Drive Ion Binding in Telomeric and TERRA G-Quadruplexes
    MD Polêto, JA Lemkul
    Journal of chemical information and modeling 63 (21), 6851-6862 , 2023
    2023
    Citations: 4
  • Effects of the Cations Li + , Na + , K + , Mg 2+ , or Ca 2+ on Physicochemical Properties of Xanthan Gum in Aqueous Medium – A view from Computational Molecular …
    ÉC Valente, MD Polêto, TV De Oliveira, LS Soares, JS dos Reis Coimbra, ...
    Food Biophysics 18 (1), 32-47 , 2023
    2023
    Citations: 8
  • First evidence of a serine arginine protein kinase (SRPK) in leishmania braziliensis and its potential as therapeutic target
    DC Pimentel, JR Leopoldo, LF Teixeira, MV de Andrade Barros, ...
    Acta Tropica 238, 106801 , 2023
    2023
    Citations: 3
  • Monomeric and dimeric states of human ZO1-PDZ2 are functional partners of the SARS-CoV-2 E protein
    N Giacon, EL Cascio, DS Davidson, MD Polêto, JA Lemkul, ...
    Computational and Structural Biotechnology Journal 21, 3259-3271 , 2023
    2023
    Citations: 6
  • Sequence diversity and catalytic properties of phytases
    EBE Pires, MD Polêto, PMP Vidigal, MIB Aragão, TA Barros, RL Salgado, ...
    Research, Society and Development 11 (10), e427111032765-e427111032765 , 2022
    2022
  • TUPÃ: Electric field analyses for molecular simulations
    MD Polêto, JA Lemkul
    Journal of computational chemistry 43 (16), 1113-1119 , 2022
    2022
    Citations: 30
  • Integration of experimental data and use of automated fitting methods in developing protein force fields
    MD Polêto, JA Lemkul
    Communications chemistry 5 (1), 38 , 2022
    2022
    Citations: 43
  • Impacts of Ca2+ cation and temperature on bovine α-lactalbumin secondary structures and foamability–Insights from computational molecular dynamics
    TV De Oliveira, MD Polêto, SV Barbosa, JS dos Reis Coimbra, ...
    Food chemistry 367, 130733 , 2022
    2022
    Citations: 12
  • Making it rain: cloud-based molecular simulations for everyone
    PR Arantes, MD Polêto, C Pedebos, R Ligabue-Braun
    Journal of Chemical Information and Modeling 61 (10), 4852-4856 , 2021
    2021
    Citations: 140
  • Structural and molecular bases of angiotensin-converting enzyme inhibition by bovine casein-derived peptides: an in silico molecular dynamics approach
    TV De Oliveira, AP Guimaraes, GC Bressan, ER Maia, JSR Coimbra, ...
    Journal of Biomolecular Structure and Dynamics 39 (4), 1386-1403 , 2021
    2021
    Citations: 7
  • ENTPDases from pathogenic trypanosomatids and purinergic signaling: shedding light towards biotechnological applications
    W da Silva, N da Rocha Torres, J de Melo Agripino, VHF da Silva, ...
    Current Topics in Medicinal Chemistry 21 (3), 213-226 , 2021
    2021
    Citations: 13
  • Rotational profiler: A fast, automated, and interactive server to derive torsional dihedral potentials for classical molecular simulations
    VH Rusu, DES Santos, MD Poleto, MM Galheigo, ATA Gomes, H Verli, ...
    Journal of Chemical Information and Modeling 60 (12), 5923-5927 , 2020
    2020
    Citations: 7
  • ConfID : an analytical method for conformational characterization of small molecules using molecular dynamics trajectories
    MD Polêto, BI Grisci, M Dorn, H Verli
    Bioinformatics 36 (11), 3576-3577 , 2020
    2020
    Citations: 6
  • Casein-derived peptides with antihypertensive potential: Production, identification and assessment of complex formation with angiotensin I-converting enzyme (ACE) through …
    TV De Oliveira, MD Polêto, MR De Oliveira, TJ Silva, E Barros, ...
    Food Biophysics 15 (2), 162-172 , 2020
    2020
    Citations: 25

MOST CITED SCHOLAR PUBLICATIONS

  • Making it rain: cloud-based molecular simulations for everyone
    PR Arantes, MD Polêto, C Pedebos, R Ligabue-Braun
    Journal of Chemical Information and Modeling 61 (10), 4852-4856 , 2021
    2021
    Citations: 140
  • Influence of Na + and Mg 2+ ions on RNA structures studied with molecular dynamics simulations
    NM Fischer, MD Polêto, J Steuer, D van der Spoel
    Nucleic acids research 46 (10), 4872-4882 , 2018
    2018
    Citations: 107
  • Potential Antileukemia Effect and Structural Analyses of SRPK Inhibition by N -(2-(Piperidin-1-yl)-5-(Trifluoromethyl)Phenyl)Isonicotinamide (SRPIN340)
    RP Siqueira, ÉAA Barbosa, MD Polêto, GL Righetto, TV Seraphim, ...
    PloS one 10 (8), e0134882 , 2015
    2015
    Citations: 97
  • Aromatic rings commonly used in medicinal chemistry: force fields comparison and interactions with water toward the design of new chemical entities
    MD Polêto, VH Rusu, BI Grisci, M Dorn, RD Lins, H Verli
    Frontiers in pharmacology 9, 395 , 2018
    2018
    Citations: 80
  • Integration of experimental data and use of automated fitting methods in developing protein force fields
    MD Polêto, JA Lemkul
    Communications chemistry 5 (1), 38 , 2022
    2022
    Citations: 43
  • TUPÃ: Electric field analyses for molecular simulations
    MD Polêto, JA Lemkul
    Journal of computational chemistry 43 (16), 1113-1119 , 2022
    2022
    Citations: 30
  • Discovery of novel West Nile Virus protease inhibitor based on isobenzonafuranone and triazolic derivatives of eugenol and indan-1, 3-dione scaffolds
    AS de Oliveira, PAR Gazolla, AFCS Oliveira, WL Pereira, LC de S. Viol, ...
    PLoS One 14 (9), e0223017 , 2019
    2019
    Citations: 30
  • Casein-derived peptides with antihypertensive potential: Production, identification and assessment of complex formation with angiotensin I-converting enzyme (ACE) through …
    TV De Oliveira, MD Polêto, MR De Oliveira, TJ Silva, E Barros, ...
    Food Biophysics 15 (2), 162-172 , 2020
    2020
    Citations: 25
  • An unusual intramolecular halogen bond guides conformational selection
    R Tesch, C Becker, MP Müller, ME Beck, L Quambusch, M Getlik, ...
    Angewandte Chemie International Edition 57 (31), 9970-9975 , 2018
    2018
    Citations: 21
  • Role of structural ions on the dynamics of the pseudomonas fluorescens 07a metalloprotease
    MD Polêto, MP Alves, R Ligabue-Braun, MR Eller, AF De Carvalho
    Food Chemistry , 2019
    2019
    Citations: 17
  • [28] Hexaphyrin derivatives for anion recognition in organic and aqueous media
    F Figueira, ASF Farinha, PV Muteto, MD Polêto, H Verli, MTSR Gomes, ...
    Chemical Communications 52 (10), 2181-2184 , 2016
    2016
    Citations: 17
  • ENTPDases from pathogenic trypanosomatids and purinergic signaling: shedding light towards biotechnological applications
    W da Silva, N da Rocha Torres, J de Melo Agripino, VHF da Silva, ...
    Current Topics in Medicinal Chemistry 21 (3), 213-226 , 2021
    2021
    Citations: 13
  • Homology modeling and molecular dynamics provide structural insights into tospovirus nucleoprotein
    RN Lima, M Faheem, JARG Barbosa, MD Polêto, H Verli, FL Melo, ...
    BMC bioinformatics 17 (Suppl 18), 489 , 2016
    2016
    Citations: 13
  • Impacts of Ca2+ cation and temperature on bovine α-lactalbumin secondary structures and foamability–Insights from computational molecular dynamics
    TV De Oliveira, MD Polêto, SV Barbosa, JS dos Reis Coimbra, ...
    Food chemistry 367, 130733 , 2022
    2022
    Citations: 12
  • Development of GROMOS-compatible parameter set for simulations of chalcones and flavonoids
    PR Arantes, MD Poleto, EBO John, C Pedebos, BI Grisci, M Dorn, H Verli
    The Journal of Physical Chemistry B 123 (5), 994-1008 , 2019
    2019
    Citations: 12
  • Structural and electronic properties of poly (ethylene terephthalate)(PET) from polarizable molecular dynamics simulations
    MD Polêto, JA Lemkul
    Macromolecules 58 (1), 403-414 , 2024
    2024
    Citations: 10
  • Evaluation of a synthetic peptide from the Taenia saginata 18 kDa surface/secreted oncospheral adhesion protein for serological diagnosis of bovine cysticercosis
    RPM Guimarães-Peixoto, PSA Pinto, MR Santos, MD Polêto, LF Silva, ...
    Acta tropica 164, 463-468 , 2016
    2016
    Citations: 10
  • The lazy life of lipid-linked oligosaccharides in all life domains
    PR Arantes, C Pedebos, MD Polêto, L Pol-Fachin, H Verli
    Journal of chemical information and modeling 60 (2), 631-643 , 2019
    2019
    Citations: 9
  • Structural Dynamics of the Methyl-Coenzyme M Reductase Active Site Are Influenced by Coenzyme F 430 Modifications
    MD Polêto, KD Allen, JA Lemkul
    Biochemistry 63 (14), 1783-1794 , 2024
    2024
    Citations: 8
  • Effects of the Cations Li + , Na + , K + , Mg 2+ , or Ca 2+ on Physicochemical Properties of Xanthan Gum in Aqueous Medium – A view from Computational Molecular …
    ÉC Valente, MD Polêto, TV De Oliveira, LS Soares, JS dos Reis Coimbra, ...
    Food Biophysics 18 (1), 32-47 , 2023
    2023
    Citations: 8