“Extracting dynamical pairwise correlations and identifying key residues from large molecular dynamics trajectories or normal-mode analysis of coarse-grained models are important for explaining various processes like ligand binding, mutational effects, and long-distance interactions”…
In these lines a reviewer asked me to check if I can calculate the cross correlation matrices in my CoV2 main protease (residue NXN maps) and check if there is any allosteric motion…
I am not too sure but I would want to analyze my cosolvents simulation trajectories and plot these cross correlations…
Is there a way Cpptraj can make this task doable?
I am using AMBER20
Thanks all in advance.
Debarati
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Received on Wed Nov 17 2021 - 09:00:02 PST
