The invention discloses a
molecular simulation method for analyzing a milk
powder dissolution mechanism, and belongs to the technical field of
food science and
molecular simulation. The method comprises the following steps: obtaining structures of
lactose, alpha s1-
casein, alpha s2-
casein, beta-
casein and beta-lactoglobulin, and carrying out pretreatment; the method comprises the following steps: predicting an active pocket through CB-Dock2, and carrying out molecular docking by utilizing AutoDock Vina to obtain a binding conformation; constructing a
compound system according to a specific
molar ratio, and performing
energy minimization and 100ns
molecular dynamics simulation by adopting GROMACS to generate a trajectory file; calculating combined free
energy based on an MM-PBSA method; and finally, analyzing RMSD, RMSF, SASA and
hydrogen bond parameters, and combining free energy to jointly reveal the
dissolution mechanism. The method systematically and dynamically analyzes the interaction between the multi-component
milk protein and the
lactose by optimizing the set
molar ratio of the
protein to the
lactose, overcomes the defects that a traditional method is not systematic and high in cost and existing
simulation lacks a dynamic
view angle, and provides a molecular theoretical basis for optimization of a milk
powder processing technology.