Adaptive Steered Molecular Dynamics Study of Mutagenesis Effects on Arabinoxylan Substrate Affinity in GH62

- ASMD reveals conformational effects of mutations, key for substrate binding;
- Loop 9 crucial for substrate recognition; Y461A mutation enhances catalysis;
- N462Q mutation intensifies interactions with catalytic residues, enhancing activity;
- GH62 inactivation linked to low substrate affinity, coupled with difficulty for key interactions;
- Simulations pinpoint amino acids crucial for substrate binding and design insights.