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ROLE OF COMPUTATIONAL APPROACHES TO ENZYME STRUCTURE AND FUNCTION IN THE STUDY OF MOLECULAR PROCESSES IN BIOLOGY: AN INTRODUCTION
Citation:
Weinstein, H. ROLE OF COMPUTATIONAL APPROACHES TO ENZYME STRUCTURE AND FUNCTION IN THE STUDY OF MOLECULAR PROCESSES IN BIOLOGY: AN INTRODUCTION. U.S. Environmental Protection Agency, Washington, D.C., EPA/600/J-86/441 (NTIS PB88170162), 1986.
Description:
The paper describes the current role of computational approaches in the study of enzyme structure and function. The computational simulation of the molecular processes in enzymes with known structures that are amenable to direct experimentation has enormous value for the further refinement and development of theoretical approaches. By focusing on the detailed molecular interactions, these methods help uncover the relationship of interactions at active sites to the molecular environment and to details of the macromolecular architecture. The various methods are discussed.