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Structural Bioinformatics, 2nd Edition by Philip E. Bourne, Jenny Gu

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24

ELECTROSTATIC INTERACTIONS

Nathan A. Baker and J. Andrew McCammon

INTRODUCTION

An understanding of electrostatic interactions is essential for the full development of structural bioinformatics. The structures of proteins and other biopolymers are being determined at an increasing rate through structural genomics and other efforts. Specific linkages of these biopolymers in cellular pathways or supramolecular assemblages are being detected by genetic and other experimental efforts. To integrate this information in physical models for drug discovery or other applications requires the ability to evaluate the energetic interactions within and among biopolymers. Among the various components of molecular energetics, the electrostatic interactions are of special importance due to the long range of these interactions and the substantial charges of typical components of biopolymers. Indeed, electrostatics can be used to help assign biopolymers, such as proteins to functional families, since particular kinds of ligand binding sites may be indicated by the spatial distribution of the charges in the proteins.

In what follows, we provide a brief overview of the roles of electrostatics in biopolymers and supramolecular assemblages, and then outline some of the methods that have been developed for analyzing electrostatic interactions.

OVERVIEW OF FUNCTIONAL ROLES OF ELECTROSTATICS

Electrostatic interactions help to determine the structure and flexibility of biopolymers, and the strength and ...

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