Computational exploration of a protein receptor binding space with student proposed peptide ligands.

ABSTRACT: Computational molecular docking is a fast and effective in silico method for the analysis of binding between a protein receptor model and a ligand. The visualization and manipulation of protein to ligand binding in three-dimensional space represents a powerful tool in the biochemistry curriculum to enhance student learning. The DockoMatic tutorial described herein provides a framework by which instructors can guide students through a drug screening exercise. Using receptor models derived from readily available protein crystal structures, docking programs have the ability to predict ligand binding properties, such as preferential binding orientations and binding affinities. The use of computational studies can significantly enhance complimentary wet chemical experimentation by providing ins

SUBMITTER: King MD 

PROVIDER: S-EPMC5367464 | biostudies-literature | 2016 Jan-Feb

REPOSITORIES: biostudies-literature