Molecular Modeling of the Enantioselectivity in Lipase-Catalyzed Transesterification Reactions

• Published in: Biophysical journal Vol. 74; no. 3; pp. 1251 - 1262
• Main Authors: Hæffner, Fredrik, Norin, Torbjörn, Hult, Karl
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01.03.1998
• Subjects: Binding Sites; Butanols - chemistry; Butanols - metabolism; Candida - enzymology; Catalysis; Crystallography, X-Ray; Hydrogen Bonding; Kinetics; Lipase - chemistry; Lipase - metabolism; Models, Molecular; Protein Conformation; Software; Stereoisomerism; Thermodynamics

Two strategies based on the use of subsets for calculating the enantioselectivity in lipase-catalyzed transesterifications using the CHARMM force field were investigated. Molecular dynamics was used in our search for low energy conformations. Molecular mechanics was used for refining these low energ...