Tamar Schlick Molecular Modeling chapter2英文电子书.pdfVIP

This is page 37 Printer: Opaque this Biomolecular Structure and Modeling: Problem and Application Perspective All things come out of the one, and the one out of all things. Change, that is the only thing in the world which is unchanging. Heraclitus of Ephesus (550–475 BC). 2.1 Computational Challenges in Structure and Function 2.1.1 Analysis of the Amassing Biological Databases The experimental progress described in the previous chapter has been accompa- nied by an increasing desire to relate the complex three-dimensional (3D) shapes of biomolecules to their biological functions and interactions with other molec- ular systems. Structural biology, computational biology, genomics, proteomics, bioinformatics, chemoinformatics, and others are natural partner disciplines in such endeavors. Structural biology focuses on obtaining a detailed structural resolution of macromolecules and relating structure to biological function. Computational biology was first associated with the discipline of finding sim- ilarities among nucleotide strings in known genetic sequences, and relating these relationships to evolutionary commonalities; the term has grown, however, to en- 38 2. Biomolecular Structure and Modeling: Problem and Application Perspective compass virtually all computational enterprises to molecular biology problems [126]. Comparative genomics — the search and comparison of sequences among species — is a natural outgrowth of the sequencing projects [116]. So are structural and functional genomics, the characterization of the 3D structure and biological function of these gene products [142, 20, 14, 111, 37]. In the fall of 2000, the U.S. Nat