Computing Cellulase Kinetics with a Two-Domain Linear Interaction Energy Approach.

ABSTRACT: While heterogeneous enzyme reactions play an essential role in both nature and green industries, computational predictions of their catalytic properties remain scarce. Recent experimental work demonstrated the applicability of the Sabatier principle for heterogeneous biocatalysis. This provides a simple relationship between binding strength and the catalytic rate and potentially opens a new way for inexpensive computational determination of kinetic parameters. However, broader implementation of this approach will require fast and reliable prediction of binding free energies of complex two-phase systems, and computational procedures for this are still elusive. Here, we propose a new framework for the assessment of the binding strengths of multidomain proteins, in general, and interfacial en

SUBMITTER: Schaller KS 

PROVIDER: S-EPMC7818601 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature