プロフィール詳細

プロジェクトを作成

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Dr. Mariangela D.に依頼

Brazil

Computational Chemist | Molecular Dynamics (AMBER, GROMACS) | Docking | MMPBSA | Drug Discovery

プロフィール概要

I am a computational chemist specialized in molecular modeling for drug discovery, with strong experience in molecular dynamics simulations, docking, and binding free energy calculations (MMPBSA). I work on biomolecular systems, including protein–peptide interactions, applying structure-based approaches to understand binding mechanisms and support the design of new bioactive compounds. My expertise includes: Molecular dynamics simulations (AMBER, GROMACS) Trajectory analysis (RMSD, RMSF, hydrogen bonds, SASA) Binding free energy calculations (MMPBSA, per-residue decomposition) Molecular docking (AutoDock, Vina) System setup, troubleshooting, and pipeline optimization I can support projects involving: MD simulation analysis and interpretation Docking studies and binding mode evaluation Troubleshooting simulation workflows Scientific data interpretation and publication support I focus on delivering clear, reliable, and actionable results for research and development projects. Available for short-term projects and urgent technical support. Portfolio available on GitHub with scripts and workflows for molecular dynamics, docking, and analysis: https://github.com/mdametto

専門分野

• ☆ Molecular Engineering
• ☆ Molecular Modeling
• ☆ Molecular Docking
• ☆ Computational Chemistry
• ☆ Biomolecular Engineering
• ☆ Protein/Enzyme Engineering
• ☆ Drug Discovery
• ☆ Drug Target Identification
• ☆ Drug Design

サービス

• Research
• Consulting

Research Feasibility Study, Scientific and Technical Research

Consulting Scientific and Technical Consulting

職務経験

Research Fellowship

Instituto Butantan

6月 2025 - 現在

Research Collaborator

Centro de Tecnologia da Informação Renato Archer

9月 2019 - 現在

Research Fellow

Universidade Federal do Rio de Janeiro

11月 2013 - 6月 2015

Research Fellow

Yeshiva University Albert Einstein College of Medicine

9月 2009 - 10月 2011

Teaching Assistant

University of South Florida

8月 2004 - 6月 2009

学歴

Graduate/PhD (Chemistry)

University of South Florida

8月 2004 - 8月 2009

PhD Theoretical and Computational Chemistry

Sao Paulo University

4月 2003 - 6月 2004

Doctoral (incomplete) (Chemistry)

Escola Sao Paulo

2003 - 2004

Master's degree

Fundação Antônio Prudente

1月 2001 - 12月 2002

Undergraduate

Universidade Federal de São Paulo

2月 1997 - 12月 2000

認定資格

• Registered Software: Cancer Recurrence Prediction System Using Open Tabular Data

  National Institute of Industrial Property (INPI, Brazil)

  4月 2024 - 現在

出版物

JOURNAL ARTICLE

Mariangela Dametto, Ernna H. Oliveira, Ana C. Monteleone-Cassiano, Lucas Tavares, Jadson C. Santos, Thais M. Lima, Giovanni F. Gomes, Pedro P. Tanaka, Cintia J. Monteiro, Matheus Munuera, et al. (2024). A mimetic peptide of ACE2 protects against SARS-CoV-2 infection and decreases pulmonary inflammation related to COVID-19 . Antiviral Research.

Pestana, H., Bonacin, R., Rosa, F.D.F., Dametto, M. (2024). A Review on the Use of Machine Learning for Pharmaceutical Formulations . ITNG: International Conference on Information Technology-New Generations. Advances in Intelligent Systems and Computing (1456).

Bonacin, R., Vechi, S.M., Dametto, M., Ruppert, G.C.S. (2024). Exploring Deep Learning Techniques in the Prediction of Cancer Relapse Using an Open Brazilian Tabular Database . ITNG: International Conference on Information Technology-New Generations. Advances in Intelligent Systems and Computing (1456).

Mariangela Dametto, Elaine Barbosa de Figueiredo, Ferrucio de Franco Rosa, Ricardo Antônio Zanetti, Rodrigo Bonacin (2023). Semântica em prontuários eletrônicos para oncologia pediátrica: uma revisão integrativa . Journal of Health Informatics.

Mariangela Dametto (2022). The AIRE G228W mutation disturbs the interaction of AIRE with its partner molecule SIRT1 . Frontiers in Immunology.

Dametto, M., Antoniou, D., Schwartz, S.D.(2012). Barrier crossing in dihydrofolate reductase does not involve a rate-promoting vibration . Molecular Physics. 110. (9-10). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 531-536.

Dametto, M., Cárdenas, A.E.(2008). Computer simulations of the refolding of sperm whale apomyoglobin from high-temperature denaturated state . Journal of Physical Chemistry B. 112. (31). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 9501-9506.

Dametto, M., Suchecki, D., Bueno, O.F.A, Moreira, K.M., Tufik, S., Oliveira, M.G.M.(2002). Social stress does not interact with paradoxical sleep deprivation-induced memory impairment . Behavioural Brain Research. 129. (1-2). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 171-178.

Dametto, M., David, A.P., Azzolini, S.S., Campos, I.T.N., Tanaka, A.M., Gomes, A., Andreotti, R., Tanaka, A.S.(2000). Purification and characterization of a trypsin-like enzyme with fibrinolytic activity present in the abdomen of horn fly, Haematobia irritans irritans (Diptera: Muscidae) . Journal of Protein Chemistry. 19. (6). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 515-521.

BOOK CHAPTER

Mariangela Dametto, Helder Pestana, Rodrigo Bonacin, Ferrucio de Franco Rosa (2024). A Review on the Use of Machine Learning for Pharmaceutical Formulations . Advances in Intelligent Systems and Computing.

Mariangela Dametto, Rodrigo Bonacin, Sérgio Modesto Vechi, Guilherme Cesar Soares Ruppert (2024). Exploring Deep Learning Techniques in the Prediction of Cancer Relapse Using an Open Brazilian Tabular Database . Advances in Intelligent Systems and Computing.

CONFERENCE PAPER

Mariangela Dametto, Sergio Modesto Vechi, Rodrigo Bonacin (2022). Predicting Cancer Relapse with Machine Learning from an Open Brazilian Database . 2022 E-Health and Bioengineering Conference (EHB).

Mariangela Dametto, Sergio Vechi, Sergio Vechi, Rodrigo Bonacin, Rodrigo Bonacin (2022). Predicting cancer relapse with machine learning from an open Brazilian database. IEEE International Conference on e-Health and Bioengineering EHB 2022 - 10-th Edition.

Mariangela Dametto(2021). A Multidimensional Framework for Semantic Electronic Health Records in Oncology Domain . 2021 IEEE 30th International Conference on Enabling Technologies: Infrastructure for Collaborative Enterprises (WETICE). {IEEE}

Mariangela Dametto, Elaine Barbosa de Figueiredo, Ferrucio de Franco Rosa, Rodrigo Bonacin (2021). A Multidimensional Framework for Semantic Electronic Health Records in Oncology Domain . 2021 IEEE 30th International Conference on Enabling Technologies: Infrastructure for Collaborative Enterprises (WETICE).