Thermodynamic analysis of enzyme enantioselectivity: a statistical approach by means of new differential HybridMIF descriptors

• Published in: Biocatalysis and Biotransformation
• Main Authors: FERRARIO, VALERIO, EBERT, CYNTHIA, GARDOSSI, Lucia, Foscato M.
• Other Authors: Ferrario, Valerio, Foscato, M., Ebert, Cynthia, Gardossi, Lucia
• Format: Article in Journal/Newspaper
• Language: English
• Published: 2013
• Subjects: enantioselettivity; entropy; lipase; computational chemistry; GRID; molecular descriptors; Hult; Antarc*; Antarctica
• Online Access: http://hdl.handle.net/11368/2744901; https://doi.org/10.3109/10242422.2013.838025

The study of relationships between substrate structure and enzyme stereoselectivity was approached by means of a new molecular descriptor: the “differential Hybrid Molecular Interaction Field” (dH-MIF). The descriptor was conceived with the purpose of combining enthalpic and entropic information rel...