Paper Citing NAMD - Abstract
Ding, Yun-Qiao; Chen, Cheng-Lung; Li, Tian-Duo; Cheng, Jin-Yong; Zhang, Hua-Yong
Effects of Chromium-olation Length on Crosslinking Effects Investigated by Molecular Dynamics Simulation
SOFT MATERIALS, 13:24-31, 2015
In this article, the attempt has been made to study the effect of chromium-olation length on the properties of the chrome-cross-linked collagen by molecular dynamics simulation with modified CHARMM force field. The results indicated that the advantage of the chromium tanning agents depend not only on their unique olation structures, but also on their various olation lengths coexisting in the tanning environment. Short chromium-olation complexes predominantly strengthen the conformation stability within the triple helix. Medium chromium-olation complexes may stabilize the cross-linked systems by an effective optimization of the nonbonding interaction. Long chromium-olation length favors the cross-linking between the collagen bundles far from each other, but is easy to cause the divorce of the individual peptide chain from its parent triple helix. Accordingly, the application of mixed cross-linking agents suggests variations in size within a reasonable range should provide greater effects than single-length ones.
