Modeling structure and flexibility of Candida antarctica lipase B in organic solvents.

ABSTRACT:

Background

The structure and flexibility of Candida antarctica lipase B in water and five different organic solvent models was investigated using multiple molecular dynamics simulations to describe the effect of solvents on structure and dynamics. Interactions of the solvents with the protein and the distribution of water molecules at the protein surface were examined.

Results

The simulated structure was independent of the solvent, and had a low deviation from the crystal structure. However, the hydrophilic surface of CALB in non-polar solvents decreased by 10% in comparison to water, while the hydrophobic surface is slightly increased by 1%. There is a large influence on the flexibility depending on the dielectric constant of the solvent, with a high flexibility in water an

SUBMITTER: Trodler P 

PROVIDER: S-EPMC2262892 | biostudies-literature | 2008 Feb

REPOSITORIES: biostudies-literature