ListarQFA_Articles por tema "catalytic mechanism"

Mostrando ítems 1-3 de 3

    • closedAccess   Computational Study of the Catalytic Mechanism of the Cruzain Cysteine Protease 

      Arafet Cruz, Kemel; Ferrer Castillo, Silvia; Moliner, Vicent American Chemical Society (2017)
      Cysteine proteases of the papain family are involved in many diseases, making them attractive targets for developing drugs. In this paper, different catalytic mechanisms of cruzain cysteine protease have been studied on ...

    • openAccess   Exploring the Catalytic Mechanism of the RNA Cap Modification by nsp16-nsp10 Complex of SARS-CoV-2 through a QM/MM Approach 

      Araújo Silva, José Rogério; Urban, Jaime; Araújo, Edson; Lameira, Jerônimo; Moliner, Vicent; Nahum Alves, Cláudio MDPI (2021-12-28)
      The inhibition of key enzymes that may contain the viral replication of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) have assumed central importance in drug discovery projects. Nonstructural proteins (nsps) ...

    • closedAccess   The Catalytic Mechanism of Carboxylesterases: A Computational Study 

      Aranda, Juan; Cerqueira Araújo, Marco Filipe; Fernandes, P. A.; Roca, Maite; Tuñón, Iñaki; Ramos, M. J. American Chemical Society (2014)
      The catalytic mechanism of carboxylesterases (CEs, EC 3.1.1.1) is explored by computational means. CEs hydrolyze ester, amide, and carbamate bonds found in xenobiotics and endobiotics. They can also perform transesterification, ...