Chapter 4 - Theoretical Methods in the Analysis of Peptide Conformation

Abstract

This chapter describes current methods in conformational energy calculations of small peptides. The function of a biologically active peptide is often dictated by its three-dimensional structure. For this reason, many experimental methods have been developed for studying conformations of peptide molecules. Theoretical methods are also valuable in the conformational analysis of peptides. Theory is important for three general reasons: (1) it can provide a model or framework to aid in choosing proper experiments, (2) it can help explain experimental results, and (3) it has the potential of providing information when experiments are difficult or impossible to perform. This chapter presents an introduction to the field of conformational energy calculations of peptides, describes some of the current methodology in conformational energy calculations, and presents some examples of recently published work in the field.