7

Structure assignment is relating e.g., a measured absorbance frequency (like a triplet in $\pu{^1H NMR}$), or a structural feature (like $\Phi$ and $\Psi$ in a Ramachandran plot) to a structure already known. It equally may be based on a putative / postulated structure; then, you compare e.g., how a simulated NMR spectrum is similar to the experimentally ...


5

I am working on the secondary structure assignment/prediction (actually I am not sure) of proteins using machine learning. Secondary structure assignment is an automated method that defines the secondary structure (helix, sheet, loop) based on a known three-dimensional structure. Secondary structure prediction refers to taking the primary structure (the ...


3

Column 1 is the PDB ID, column 2 the chain ID, column 3 the residue number, column 4 the residue type, column 5 the secondary structure designation by the authors, column 6 the secondary structure of a 5-residue window centered on the residue in question. The remaining columns do appear to be distances. For example, columns 7, 8, and 9 are distances between ...


1

The solution suggested by the OP might work, but has a low chance of success. Because the drug is linked directly to the protein, it might not bind to its target. There are multiple ways this problem is solved in the literature. You could have a long linker attached to a region of the drug that is unimportant for binding to the target (you would have to be ...


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