Article
COLLOIDS AND SURFACES B-BIOINTERFACES  (2021)

How a crosslinker agent interacts with the β-glucosidase enzyme surface in an aqueous solution: Insight from quantum mechanics calculations and molecular dynamics simulations

Samira Hozhabr Araghi; Mohammad Sadegh Sadeghi Googheri

Keywords: dft calculations, hydrogen bonds, glutaraldehyde, Lysine residues, MD simulations