In silico prediction and characterization of protein post-translational modifications

Abstract

This review outlines the computational approaches and procedures for predicting post translational modification (PTM)-induced changes in protein conformation and their influence on protein function(s), the latter being assessed as differential affinity in interaction with either low (ligands for receptors or transporters, substrates for enzymes) or high molecular mass molecules (proteins or nucleic acids in supramolecular assemblies). The scope for an in silico approach is discussed against a summary of the in vitro evidence on the structural and functional outcome of protein PTM.

Keywords: Homology modeling; Molecular docking; Molecular dynamics; Molecular modeling; PTM prediction; Supramolecular assembly.