Coarse grained computational methods for simulation of proteins/enzymes under operational conditions

Modeling based on coarse grained force fields require lower computational costs because they simulate the target molecules with a lower definition. Because of that, they find applications in the description of large and complex systems that would require exceeding computational efforts. The methods have been applied to the study of the conformational behavior of lipases at water-solvent interface, thus mimicking conditions encountered in biotransformations of lipid at industrial level. The information is precious for defining optimal reaction conditions and for designing optimal stabilization and immobilization strategies.

Last update: 07-30-2021 - 19:50