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. 2020 Dec 29;21:586. doi: 10.1186/s12859-020-03931-6

Fig. 7.

Fig. 7

Summary of the modelling and simulation approaches to obtain information on binding recognition at each peptide position for all the amino acids-AA. a Generation of a random library of peptides that was modelled by single substitutions on the peptide template. b Dynamic analysis and calculation of different interaction observables using the modelled complexes