Prediction of antibody complexes with rationally-designed and library-derived cyclic peptides:a computer modeling study

摘要

The complexity of peptide conformational space poses a great obstacle for the correct prediction of three-dimensional peptide structures in complex with proteins.We have investigated the predictability of linear and cyclic peptides that were derived from combinatorial libraries as well as designed rationally in silico.Linear peptides in general performed poorly in respect to simulation convergence,accuracy and reproducibility.So does conformational constraining of peptides raise the chances of correctly predicting the bound conformation by molecular modeling techniques?