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A study of the cis–trans isomerization preference of N-alkylated peptides containing phosphorus in the side chain and backbone
De la Torre, Alexander F.; Ali, Akbar; Concepción, Odette; Montero-Alejo, Ana L.; Muñiz, Francisco M.; Jiménez, Claudio A.; Belmar, Julio; Velázquez-Libera, José Luis; Hernández-Rodríguez, Erix W.; Caballero, Julio (2019)The current work provides a study on the cis–trans isomerization behaviour of N-alkylated peptides decorated with phosphonate ester groups. A Ugi four-component reaction was chosen for the synthesis of N-alkylated peptides, ...
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On the nature of the enzyme–substrate complex and the reaction mechanism in human Arginase I. A combined molecular dynamics and QM/MM study
Velázquez-Libera, José Luis; Caballero, Julio; Tuñón, Iñaki; Hernández-Rodríguez, Erix W.; Ruiz-Pernía, J. Javier (2020)We present here a complete detailed theoretical analysis of l-arginine hydrolysis catalyzed by human arginase I (HARGI). Our study combines classical molecular dynamics (MD) simulations of different models for the ...