THE APPLICATION OF COMPUTATIONAL CHEMISTRY TO THE STUDY OF THE CHEMISTRY OF COLLAGEN

In this paper we describe a detailed molecular modeling study of the c hemistry and structural features of collagen. This work includes studi es from the basic tripeptide building units through the formation of t riple helices to models of the microfibril structure of collagen. Wher e possible the calculations have been compared with available experime ntal data. Calculations in the present paper are compared with previou sly reported models and the importance of force-field choice and C-H:: :O=C non-bonded interactions are discussed. With the inclusion of the actual amino acid sequence the result is the construction of a realist ic microfibril model of calf-skin Type I collagen. The models describe d will be used to understand conventional tanning processes and to des ign and develop novel tanning agents.