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1 year ago
I know that the following can be simulated:
secondary/tertiary structure prediction
protein-surface/protein-protein interaction tests
protein-ligand binding test
I wonder if references or explanations could be given for these and any other things I've missed on this list.
What do we simulate with the molecular simulation of proteins in theoretical or academic research?
May 21, 2022 at 11:02
1,759 2 2 silver badges 11 11 bronze badges
As @Tyberius mentioned, you can study many different things using Molecular Dynamics simulations of proteins. My senior had studied the structure and dynamics of Intrinsically Disordered Proteins (IDPs) using MD simulations. You can refer to
paper and paper to get an idea about what I just mentioned. You can also refer to this paper by Prof. Jagannath Mondal, where they studied the binding of an anti-cancer drug using MD simulations. $\endgroup$
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