Predicting the impact of mutations on the specific activity of Bacillus thermocatenulatus lipase using a combined approach of docking and molecular dynamics.

Abstract excerpt

Lipases are important biocatalysts owing to their ability to catalyze diverse reactions with exceptional substrate specificities. A combined docking and molecular dynamics (MD) approach was applied to study the chain-length selectivity of Bacillus thermocatenulatus lipase (BTL2) towards its natural substrates (triacylglycerols). A scoring function including electrostatic, van der Waals (vdW) and desolvation...

Topics

• Bacillus
• Bacterial Proteins
• Caprylates
• Entropy
• Lipase
• Models, Molecular
• Molecular Docking Simulation
• Molecular Dynamics Simulation
• Mutation
• Protein Conformation
• Substrate Specificity