Applications of Molecular Dynamics Simulation in Protein Study

S Sinha and B Tam and S Wang, MEMBRANES, 12, 844 (2022).

DOI: 10.3390/membranes12090844

Molecular Dynamics (MD) Simulations is increasingly used as a powerful tool to study protein structure-related questions. Starting from the early simulation study on the photoisomerization in rhodopsin in 1976, MD Simulations has been used to study protein function, protein stability, protein-protein interaction, enzymatic reactions and drug- protein interactions, and membrane proteins. In this review, we provide a brief review for the history of MD Simulations application and the current status of MD Simulations applications in protein studies.

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