Mechanistic Determinants of Oriented Enzyme Immobilization from Martini Simulations.

ABSTRACT: Although enzyme immobilization is widely used in biotechnology, it still poses challenges as a result of the trade-offs among stability, activity, and surface interactions. Computer simulations offer a promising aid to exploring the effects of different immobilization sites and surface chemistry on both the conformational dynamics and catalytic activity of these biomolecules. Here, we introduce a protocol based on a structure-based version of the Martini coarse-grained simulation model (Go̅Martini) to explore how surface tethering geometry influences the structure and function of immobilized Bacillus stearothermophilus alcohol dehydrogenase (BsADH). We compare traditional His-tag tethering with two engineered histidine cluster variants, analyzing their behavior in both soluble and s

SUBMITTER: Jimenez-Garcia JC 

PROVIDER: S-EPMC12927024 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature