Computational insights into the molecular dynamics of the binding of ligands in the methanol dehydrogenase

Abstract

Abstract Methanol dehydrogenase is a promising biocatalyst for industrial use, converting methanol to formaldehyde. Our molecular modeling revealed methanol binds to methanol dehydrogenase with ∼7 kcal/mol free energy, while formaldehyde binds with ∼4 kcal/mol. This suggests that methanol remains longer in the active site, and formaldehyde exits more readily postreaction. These insights are crucial for designing more efficient methanol dehydrogenase variants for industrial applications.