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Using Macromolecular Dynamics Simulations to Interpret Experiments
Author(s) -
Levy Ronald M.
Publication year - 1986
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198600026
Subject(s) - chemistry , macromolecule , nucleic acid , flexibility (engineering) , molecular dynamics , relaxation (psychology) , chemical physics , statistical physics , interpretation (philosophy) , biological system , nanotechnology , computational chemistry , computer science , physics , psychology , social psychology , biochemistry , statistics , mathematics , materials science , biology , programming language
The use of molecular dynamics simulations to study the internal motions and structural flexibility of proteins and nucleic acids has received a great deal of attention in recent years. The attraction of the method is, in part, its potential for studying detailed properties of biological macromolecules that are only indirectly accessible to experiment. Equally important is the use of the method to provide a more fundamental understanding of the molecular information contained in various kinds of experiments on these complex systems. In this paper we review recent work in our laboratory concerned with the use of computer simulations for the interpretation of experimental probes of molecular structure and dynamics of proteins and nucleic acids. The interplay between computer simulations and three experimental techniques are emphasized: (1) nuclear magnetic resonance relaxation spectroscopy; (2) refinement of macromolecular X‐ray structures; and (3) vibrational spectroscopy.