Challenges in the Computational Modeling of the Protein Structure—Activity Relationship

Abstract

Living organisms are composed of biopolymers (proteins, nucleic acids, carbohydrates and lipid polymers) that are used to keep or transmit information relevant to the state of these organisms at any given time. In these processes, proteins play a central role by displaying different activities required to keep or transmit this information. In this review, I present the current knowledge about the protein sequence–structure–activity relationship and the basis for modeling this relationship. Three representative predictors relevant to the modeling of this relationship are summarized to highlight areas that require further improvement and development. I will describe how a basic understanding of this relationship is fundamental in the development of new methods to design proteins, which represents an area of multiple applications in the areas of health and biotechnology.