Theoretical studies of protein conformation by means of energy computations.
In this review we describe fundamental concepts and applications of conformational energy computations, with emphasis on some recent advances and problems being investigated. The formulation of potential energy functions is described, including the nature of the intramolecular force field, the representation of interactions with the solvent, and considerations of entropy contributions. Approaches to the search for the optimal potential energy are summarized. Examples cited among applications of conformational energy computations include refinement of X-ray crystallographic structures, the use of computations in conjunction with NMR data, prediction of the structures of proteins based on either homology or on other procedures that surmount the multiple-minima problem, the analysis of hierarchical levels of structure and assembly, and interactions in enzyme-substrate complexes.
Némethy
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Department of Biomathematical Sciences, Mount Sinai School of Medicine, New York, New York 10029.
Scheraga
H A
HA
D000465:Algorithms; D000818:Animals; D003198:Computer Simulation; D008958:Models, Molecular; D015394:Molecular Structure; D011487:Protein Conformation; D013816:Thermodynamics