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Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics

Rimegepant is a new medicine developed for the management of chronic headache due to migraine. This manuscript is an attempt to study the various structural, physical, and chemical properties of the molecules. The molecule was optimized using B3LYP functional with 6-311G + (2d,p) basis set. Excited...

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Detalles Bibliográficos
Autores principales:	Pooventhiran, T., Marondedze, Ephraim Felix, Govender, Penny Poomani, Bhattacharyya, Utsab, Rao, D. Jagadeeswara, Aazam, Elham S., Kuthanapillil, Jinesh M., E, Tomlal Jose, Thomas, Renjith
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer Berlin Heidelberg 2021
Materias:	Original Paper
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8416574/ https://www.ncbi.nlm.nih.gov/pubmed/34480634 http://dx.doi.org/10.1007/s00894-021-04885-z

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