Computational Tools for the Structural Characterization of Proteins and Their Complexes from Sequence-Evolutionary Data

Abstract

Structural characterization of proteins and their complexes is a fundamental part in understanding any biological phenomena. Yet, the experimental determination of the three‐dimensional (3D) structure of proteins and their complexes remains a challenging undertaking. In order to complement the experimental approaches, computational methods have been developed based on a variety of algorithms and models to fill the gap between the amount of sequences and structures. In this article, we review the most common methodological approaches currently used in the field, highlighting the ab initio structure prediction methods and methods for the prediction and structural modeling of protein–protein interfaces (PPIs). We particularly focus on the use of evolutionary information to guide the modeling process.