Chemistry by computer provides access to microsystem information not readily achieved by other means. Simple computational analysis of saturated triglyceride polymorphism by molecular mechanics within constraints provided by X-ray data show that polymethylene interactions determine hydrocarbon crystal properties when they account for more than 60 percent of the total molecular interaction energy. Modeling predicts multiple , nearly equivalent, a -form triglycerides and a -form character in liquid near-crystalline triglycerides. Symmetrical molecules pack better than asymmetric molecules in a-form configurations and transform readily to 13'forms if activated sufficiently to disrupt lateral chain interaction and allow dimensional displacements during transformation. The formation of P'-forms, thought important for quality in certain foods, may depend on controlling both the configuration of a-form precursors and the sequence of molecular events during the transformation.
Hagemann, J. W. and Rothfus, J. A.
"Computer Modeling: The Adjunct Micro Technique for Lipids,"
2, Article 1.
Available at: http://digitalcommons.usu.edu/foodmicrostructure/vol11/iss2/1