3-DIMENSIONAL ENERGY-MINIMIZED MODEL OF HUMAN TYPE-II SMITH COLLAGEN MICROFIBRIL

A procedure is described for constructing a three-dimensional model of fibril-forming human type II collagen based on the ''Smith'' microfib ril model. This model is a complex of five individual collagen triple- helical molecules, and is based on known structural parameters for col lagen. Both experimental and theoretical data were used as constraints to guide the modeling. The resulting fibril model for type II collage n is in agreement with both physical and chemical characteristics prod uced by experimental staining patterns of type II fibrils. Some advant ages of the type II model are that the stereochemistry of all the side chain groups is accounted for, and specific atomic interactions can no w be studied. This model is useful for: development of therapeutics fo r collagen related diseases; development of synthetic collagen tissues ; design of chemical reagents (i.e., tanning agents) to treat collagen -related products; and study of the structural and functional aspects of type II collagen. Described is the procedure by which the Smith mic rofibril of type II collagen was developed using molecular modeling to ols, validation of the model by comp arisen to electron-microscopic im ages of fibril staining patterns, and some applications of this microf ibril model.