Analysis of enzyme and solvent dynamics of Candida antarctica lipase B in non-aqueous solvents using molecular dynamics simulations

Abstract

Solvents play a major role in changing biomolecule structure, dynamics and functions. The main objective of this project is to use molecular dynamics simulations to shed light on enzyme-solvent interactions between Candida antarctica lipase B and non-aqueous solvents. The enzyme studied, Candida antarctica lipase B, has applications in industrial-scale synthesis and has been shown to be highly promiscuous and solvent compatible. Presented here are molecular dynamics studies of Candida antarctica lipase B enzyme with n-butanol and acetonitrile solvents using GROMACS software. These simulation results are an important step in understanding how this enzyme changes its structural, dynamical and functional properties in the presence of these non-aqueous solvents.