Study of elastin sequences with solvent induced force field

Arkin H.

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, vol.16, no.9, pp.1339-1346, 2005 (SCI-Expanded) identifier identifier


Conformational structures of two common repeat motifs Val(1)-Pro(2)-Gly(3)-Val(4)-Gly(5) and Gly(1)-Leu(2)-Gly(3)-Gly(4) of tropoelastin are investigated. by using the multicanonical simulation procedure with solvation effects included energy force field. The effects of solvation energy term on the conformations are determined by analyzing Ramachandran plots. By minimizing the energy structures along the trajectory, the thermodynamically most stable low-energy microstates of the molecule in aqueous solution are determined and the root mean square deviations of these structures with respect to the global minimum are calculated.