Molecular dynamics investigation of the ionic liquid/enzyme interface: Application to engineering enzyme surface charge

• Published in: Proteins, structure, function, and bioinformatics Vol. 83; no. 4; pp. 670 - 680
• Main Authors: Burney, Patrick R., Nordwald, Erik M., Hickman, Katie, Kaar, Joel L., Pfaendtner, Jim
• Format: Journal Article
• Language: English
• Published: United States Blackwell Publishing Ltd 01.04.2015; Wiley Subscription Services, Inc
• Subjects: Bos taurus; Candida rugosa; charge density; dynamics; Enzyme Stability; Enzymes; Fungal Proteins - chemistry; Ionic Liquids - chemistry; Ions; Lipase - chemistry; Molecular Dynamics Simulation; Mutation; Protein Engineering; rational design; simulation; Solvents; Static Electricity; structure; Surface Properties; rational design; charge density; dynamics; simulation; structure

ABSTRACT Molecular simulations of the enzymes Candida rugosa lipase and Bos taurus α‐chymotrypsin in aqueous ionic liquids 1‐butyl‐3‐methylimidazolium chloride and 1‐ethyl‐3‐methylimidazolium ethyl sulfate were used to study the change in enzyme–solvent interactions induced by modification of the en...