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Novel covalent and non-covalent complex-based pharmacophore models of SARS-CoV-2 main protease (Mpro) elucidated by microsecond MD simulations.
Hayek-Orduz, Yasser; Vásquez, Andrés Felipe; Villegas-Torres, María Francisca; Caicedo, Paola A; Achenie, Luke E K; González Barrios, Andrés Fernando.
Affiliation
  • Hayek-Orduz Y; Grupo de Diseño de Productos y Procesos (GDPP), Department of Chemical and Food Engineering, Universidad de los Andes, Bogotá, Colombia.
  • Vásquez AF; Grupo de Diseño de Productos y Procesos (GDPP), Department of Chemical and Food Engineering, Universidad de los Andes, Bogotá, Colombia.
  • Villegas-Torres MF; Naturalius SAS, Bogotá, Colombia.
  • Caicedo PA; Centro de Investigaciones Microbiológicas (CIMIC), Department of Biological Sciences, Universidad de los Andes, Bogotá, Colombia.
  • Achenie LEK; Grupo Natura, Faculty of Sciences, Universidad ICESI, Cali, Colombia.
  • González Barrios AF; Grupo Natura, Faculty of Sciences, Universidad ICESI, Cali, Colombia.
Sci Rep ; 12(1): 14030, 2022 08 18.
Article in En | MEDLINE | ID: mdl-35982147
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: SARS-CoV-2 / COVID-19 Drug Treatment Type of study: Guideline Limits: Humans Language: En Journal: Sci Rep Year: 2022 Document type: Article Affiliation country: Colombia Country of publication: United kingdom
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: SARS-CoV-2 / COVID-19 Drug Treatment Type of study: Guideline Limits: Humans Language: En Journal: Sci Rep Year: 2022 Document type: Article Affiliation country: Colombia Country of publication: United kingdom