Candida antarctica lipase B performance in organic solvent at varying water activities studied by molecular dynamics simulations.

ABSTRACT: Applications of lipases in low-water environments are found across a broad range of industries, including the pharmaceutical and oleochemical sectors. This includes condensation reactions in organic solvents where the enzyme activity has been found to depend strongly on both the solvent and the water activity (a_w). Despite several experimental and computational studies, knowledge is largely empirical, and a general predictive approach is much needed. To close this gap, we chose native Candida antarctica lipase B (CALB) and two mutants thereof and used molecular dynamics (MD) simulations to gain a molecular understanding of the effect of a_w on the specific activity of CALB in hexane. Based on the simulations, we propose four criteria to understand

SUBMITTER: Tjornelund HD 

PROVIDER: S-EPMC10665702 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature