Computational approach to solvent-free synthesis of ethyl oleate using Candida rugosa and Candida antarctica B lipases. I. Interfacial activation and substrate (ethanol, oleic acid) adsorption

• Published in: Biomacromolecules
• Main Authors: Foresti, María Laura, Ferreira, María Luján
• Format: Article in Journal/Newspaper
• Language: English
• Published: American Chemical Society
• Subjects: Dynamics Simulations; Lipase; Molecular Dynamics; Molecular Modelling; Polyester Synthesis; Rhizomucor Miehei; https://purl.org/becyt/ford/2.9; https://purl.org/becyt/ford/2; Argentina; Rugosa; Ferreira; Antarc*; Antarctica
• Online Access: http://hdl.handle.net/11336/61955

This paper presents the results of a MM2 study of the adsorption of oleic acid and ethanol/water in the tunnel and active-site models of lipases from Candida rugosa and Candida antarctica B. The role of an interface polar/no polar in the opening of C rugosa lipase's lid is also addressed, discu...