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Simulating chalcogen bonding using molecular mechanics: a pseudoatom approach to model ebselen

The organoselenium compound ebselen has recently been investigated as a treatment for COVID-19; however, efforts to model ebselen in silico have been hampered by the lack of an efficient and accurate method to assess its binding to biological macromolecules. We present here a Generalized Amber Force...

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Detalles Bibliográficos
Autores principales: Fellowes, Thomas, White, Jonathan M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer Berlin Heidelberg 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8867462/
https://www.ncbi.nlm.nih.gov/pubmed/35201444
http://dx.doi.org/10.1007/s00894-021-05023-5