Molecular dynamics simulations of aqueous systems of inhibitor candidates for adenosine-5’-phosphosufate reductase

Talis Uelisson da SilvaInstituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, BrazilCorrespondence[email protected]

https://orcid.org/0000-0002-0745-0042

Karina de Carvalho PougyInstituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil

Magaly Girão AlbuquerqueInstituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil

Camilo Henrique da Silva LimaInstituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil

Sérgio de Paula MachadoInstituto de Química, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil

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Brenda de Souza Ferrari, Camilo Henrique da Silva Lima & Magaly Girão Albuquerque. (2023) Development, validation and analysis of a human profurin 3D model using comparative modeling and molecular dynamics simulations. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-19.
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Pedro Henrique Rodrigues de Alencar Azevedo, Bruna Rachel de Britto Peçanha, Luiz Augusto Pinheiro Flores-Junior, Tatiana Fialho Alves, Luiza Rosaria Sousa Dias, Estela Maris Freitas Muri & Camilo Henrique da Silva Lima. (2023) In silico drug repurposing by combining machine learning classification model and molecular dynamics to identify a potential OGT inhibitor. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-12.
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