Searching low-energy conformations of two elastin sequences

Abstract

The three-dimensional structures of two common repeat motifs Val${}^1$-Pro${}^2$-Gly${}^3$-Val${}^4$-Gly${}^5$ and Val${}^1$-Gly${}^2$-Val${}^3$-Pro${}^4$-Gly${}^5$-Val${}^6$-Gly${}^7$-Val${}^8$-Pro${}^9$ of tropoelastin are investigated by using the multicanonical simulation procedure. By minimizing the energy structures along the trajectory the thermodynamically most stable low-energy microstates of the molecule are determined. The structural predictions are in good agreement with X-ray diffraction experiments.

16 pages, 5 figures