Molecular Modeling Computer Modeling Of Functional Properties

One of the principal goals of food science and technology is to be able to modify the measurable functional properties of a food by specific changes to the structures of the component molecules. Examples of this type of manipulation of molecular properties include direct chemical modification of polymers, as in modified starches, and the preparation of mutant proteins through site-directed mutagenesis (1). Although this goal of control of functional properties can be occasionally achieved as the serendipitous result of random experimentation, in principle, successful design of novel functional properties requires an understanding of the way in which these functional properties depend on molecular structure.

In general, such an understanding involves a detailed knowledge of the atomic and molecular-level interactions responsible for macroscopic bulk properties. Unfortunately, this knowledge is often unavailable, because few experimental techniques can directly probe chemical processes in the necessary detail. Even in those cases where experiment can directly examine molecular structure, such as X-ray diffraction experiments, it generally remains unclear how the molecular architecture functions or how it might be modified to successfully alter its workings. Fortunately, recent developments in theoretical chemistry now allow molecular events to be directly simulated on fast computers. These developments not only permit us to learn how biopolymer systems function but also present the possibility of modeling numerically the effects of changes in a polymer structure, such as a series of active site mutations in a protein, without the time and expense of actually producing each of these mutants in the laboratory. Experimental studies can thus be made more efficient by only making those mutants that the simulations suggest might actually possess the desired functional properties. This article provides an introduction to these theoretical simulation methods and their application to biopolymers of the types important in the physical properties of foods.

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