Micro-structural dynamics of biomolecules governs their biological functions.Mechano-chemical coupling is a key issue in molecular biomechanics.Molecular dynamics simulation(MDS) is an effective approach to coordinate the biomolecular micro-structural dynamics with their mechanical and chemical features.The outcomes provide the bases in predicting the structure-function relationship,optimizing the experimental design,and interpreting the measured data.This mini-review briefly introduces the MDS approach,the...
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