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Effect of Protein Flexibility from Coarse-Grained Elastic Network Parameterizations on the Calculation of Free Energy Profiles of Ligand Binding.
Filipe, Hugo A L; Esteves, Margarida I M; Henriques, César A; Antunes, Filipe E.
Affiliation
  • Filipe HAL; Coimbra Chemistry Centre, Dept. of Chemistry, University of Coimbra, Rua Larga, Coimbra 3004-535, Portugal.
  • Esteves MIM; Coimbra Chemistry Centre, Dept. of Chemistry, University of Coimbra, Rua Larga, Coimbra 3004-535, Portugal.
  • Henriques CA; EcoXperience, HIESE, Quinta Vale do Espinhal, Penela 3230-343, Portugal.
  • Antunes FE; Coimbra Chemistry Centre, Dept. of Chemistry, University of Coimbra, Rua Larga, Coimbra 3004-535, Portugal.
J Chem Theory Comput ; 16(7): 4734-4743, 2020 Jul 14.
Article in En | MEDLINE | ID: mdl-32496775
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Fungal Proteins / Ligands / Lipase Language: En Journal: J Chem Theory Comput Year: 2020 Document type: Article Affiliation country: Portugal Country of publication: United States
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Fungal Proteins / Ligands / Lipase Language: En Journal: J Chem Theory Comput Year: 2020 Document type: Article Affiliation country: Portugal Country of publication: United States