3. Rational Designing of Novel Proteins Through Computational Approaches

Advances in the computational power has bestowed us with several structural bioinformatics tools that one can utilize them to predict the structures/structural models of the unknown proteins without performing any experimental work. Computational designing of protein involves identification of protein-sequences and predicting their folding to specific conformations. It is broadly classified into rational design and de novo design. Initial Protein designing approaches were mostly based on the primary sequence composition of the proteins and did not account for specific secondary or tertiary interactions. Now the advent of novel molecular force fields, protein threading algorithms and libraries of amino acid conformations etc., pushed the boundaries of in silico designing methods in obtaining structural design and characterization with greater accuracy. In current chapter, we will discuss several of the rational designing computational tools that are capable of obtaining structures of unknown polypeptide chains and characterizing the functional hotspots, thus aid the researchers in designing novel functional motifs with minimal bench work.