The role of temperature and solvent microenvironment on the activity of Yarrowia lipolytica Lipase 2: Insights from molecular dynamics simulation

- Transient open conformation of YLLIP2 was obtained by MD simulations.
- Effects of temperature and solvent microenvironment on catalytic activity of YLLIP2 were unveiled at atomic level.
- Excessive temperature tended to disturb the interaction between His289 and Asp230.
- Solvent tended to disturb the interaction between His289 and Ser162.
- Results provided an optimized model for choosing better reaction conditions.