Parameterization and validation of a new AMBER force field for an oxovanadium (IV) complex with therapeutic potential implications in Alzheimer's disease

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorTavares, Camila A.-
Autor(es): dc.creatorSantos, Taináh M. R.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorRamalho, Teodorico de Castro-
Data de aceite: dc.date.accessioned2026-02-09T12:02:10Z-
Data de disponibilização: dc.date.available2026-02-09T12:02:10Z-
Data de envio: dc.date.issued2024-01-14-
Data de envio: dc.date.issued2024-01-14-
Data de envio: dc.date.issued2023-07-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/58775-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/pii/S1093326323001092-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1152919-
Descrição: dc.descriptionThe scarcity of efficient force fields to describe metal complexes may be a problem for new advances in medicinal chemistry. Thus, the development of force fields for these compounds can be valuable for the scientific community, especially when it comes to molecules that show interesting outputs regarding potential treating of diseases. Vanadium complexes, for instance, have shown promising results towards therapeutics of Alzheimer's Disease, most notably the bis(maltolato)oxovanadium (IV). Therefore, the mainly goal of this work is to develop and validate a new set of parameters for this vanadium complex from a minimum energy structure, obtained by DFT calculations, where great results of the new force field are found when confronted with experimental and quantum reference values. Moreover, the new force field showed to be quite effective to describe the molecule of under study whilst GAFF could not describe it effectively. In addition, a case study points out hydrogen bonds in the vanadium complex-PTP1B system.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Molecular Graphics and Modelling-
Palavras-chave: dc.subjectVanadium complex-
Palavras-chave: dc.subjectAMBER Force field-
Palavras-chave: dc.subjectMolecular dynamics-
Palavras-chave: dc.subjectDocking-
Palavras-chave: dc.subjectAlzheimer's disease-
Título: dc.titleParameterization and validation of a new AMBER force field for an oxovanadium (IV) complex with therapeutic potential implications in Alzheimer's disease-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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