Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors

[Image: see text] In this work, we performed a study to assess the interactions between the ricin toxin A (RTA) subunit of ricin and some of its inhibitors using modern semiempirical quantum chemistry and ONIOM quantum mechanics/molecular mechanics (QM/MM) methods. Two approaches were followed (calc...

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Detalles Bibliográficos
Autores principales: Rocha-Santos, Acassio, Chaves, Elton José Ferreira, Grillo, Igor Barden, de Freitas, Amanara Souza, Araújo, Demétrius Antônio Machado, Rocha, Gerd Bruno
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8027999/
https://www.ncbi.nlm.nih.gov/pubmed/33842748
http://dx.doi.org/10.1021/acsomega.0c02588

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8027999/
https://www.ncbi.nlm.nih.gov/pubmed/33842748
http://dx.doi.org/10.1021/acsomega.0c02588

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