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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Springer Berlin Heidelberg
2022
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| 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 |