How a Crosslinker Agent Interacts with the Β-Glucosidase Enzyme Surface in an Aqueous Solution: Insight from Quantum Mechanics Calculations and Molecular Dynamics Simulations.
Colloids and Surfaces B Biointerfaces（2021）
Key words
DFT calculations,MD simulations,beta-Glucosidase,Glutaraldehyde,Lysine residues,Hydrogen bonds
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