Computer Modeling: The Adjunct Micro Technique for Lipids

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-c ry stalline triglycerides. Symmetrical molecules pack better th an 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 configura tion of a-form precursors and the sequence of molecular events during the transformation. Key \Vords: Lipid polymorphism, molecular conformation and interaction, saturated monoacid triglycerides, subcell arrangements and symmetry , molecular energy calculations. Initial paper received October 28, 1991 Manuscript received May 6 , 1992 Direct inquiries to 1. W. Hagemann Telephone number: 309-685-4011 ext. 235 Fax number: 309-671-7814