Molecular Modeling of Proteins: Methods, Recent Advances, and Future Prospects

Tiwari, Apoorv; Chauhan, Ravendra P.; Agarwal, Aparna; Ramteke, P. W.

The three-dimensional modeling of protein structure is a reliable approach for understanding the biochemical functions along with the dynamics of protein interactions, which provides useful applications in developing drug molecules for curing diseases as well as certain other applications in biological and agricultural sciences. The conventional laboratory methods such as NMR and X-ray crystallography which are standard approaches for analysis of different proteins of interest are labor-intensive, expensive, and time-consuming. To address these challenges, the bioinformatics tools and approaches may open up new avenues for investigating the protein structures and functions. In the recent past, molecular modeling has been successfully used in various projects for 3D structure prediction of some therapeutically important proteins having applications ranging from medicine to agriculture. The approach of molecular modeling is based on the understanding of algorithms of protein structure prediction. This chapter illustrates the salient features of molecular modeling methods for a reliable and accurate structure prediction of the proteins in the field of drug designing.