title: Analysis of the conformation of polypeptides : the combined use of energy computations and nuclear magnetic resonance studies.
abstract: This review surveys current approaches to the problem of determining the solution conformation of polypeptides. The basic principles of energy computations are described. The utility, problems, and limitations of various theoretical methods are summarized: conformational energy mapping, energy minimization, scanning of selected local conformations, statistical predictive schemes. The need for combining the calculations with experimental studies is pointed out. The information content of various physico-chemical methods is compared for this purpose. The analysis of nmr coupling constants is discussed in more detail. In combination with energy computations, it can furnish specific information on local aspects of the conformation. Examples of such combined studies on small peptides are summarized.
mesh_terms: D000804:Angiotensin II; D002942:Circular Dichroism; D003609:Dactinomycin; D006096:Gramicidin; D009682:Magnetic Resonance Spectroscopy; D008954:Models, Biological; D008961:Models, Structural; D009842:Oligopeptides; D009905:Optical Rotatory Dispersion; D010121:Oxytocin; D010455:Peptides; D011487:Protein Conformation; D013057:Spectrum Analysis; D013816:Thermodynamics; D014634:Valinomycin; D014961:X-Ray Diffraction
chemical_list: D009842:Oligopeptides; D010455:Peptides; D000804:Angiotensin II; D006096:Gramicidin; D003609:Dactinomycin; D014634:Valinomycin; D010121:Oxytocin