Modeling enzymes interacting with functionalized surfaces: lessons from multiscale modeling approaches

Abstract

The efficient immobilization of enzymes on surfaces remains a complex but central issue in the biomaterials field. For example, the design of efficient biofuel cells requires us to grasp details of the interaction between the enzymes and the electrode surfaces on the molecular level. Such information can be obtained using molecular modeling approaches on different scales, either with classical all-atom Molecular Dynamics simulations, or with coarse-grain calculations based on Elastic Network Models.