Computer Simulations And Visualization of Molecular Structures

Abstract

The information about three-dimensional structure of molecules is achieved using various techniques: X-ray crystallography and nuclear magnetic resonance to name the most important ones. The information is stored in various format files (e.g. .pdb, .mol). Many of these files are stored in large, free of charge databases of molecules, like Protein Data Bank. This files can be used with various software programs in order to better understand the structure of molecules, protein folding, protein kinetics, protein pattern recognition, the relationship between structure and function, to find active sites of enzymes, and ligand sites for receptors, to design new drugs, to enhance known drugs (e.g. Chime, X-PLOR, ICM, etc.). All of these are parts of bioinformatics and genome research and are done using computer simulation and visualization of molecular structures.