Neffe Axel Thomas, Zaupa Alessandro, Pierce Benjamin Franklin, Hofmann Dieter, Lendlein Andreas
Center for Biomaterial Development and Berlin-Brandenburg Center for Regenerative Therapies, GKSS Research Center Geesthacht GmbH, Kantstrasse 55, 14513 Teltow, Germany; Institute of Chemistry, University of Potsdam, 14476 Potsdam-Golm, Germany.
Macromol Rapid Commun. 2010 Sep 1;31(17):1534-9. doi: 10.1002/marc.201000274. Epub 2010 Aug 3.
Molecular models of gelatin-based materials formed the basis for the knowledge-based design of a physically cross-linked polymer system. The computational models with 25 wt.-% water content were validated by comparison of the calculated structural properties with experimental data and were then used as predictive tools to study chain organization, cross-link formation, and estimation of mechanical properties. The introduced tyrosine-derived side groups, desaminotyrosine (DAT) and desaminotyrosyl tyrosine (DATT), led to the reduction of the residual helical conformation and to the formation of physical net-points by π-π interactions and hydrogen bonds. At 25 wt.-% water content, the simulated and experimentally determined mechanical properties were in the same order of magnitude. The degree of swelling in water decreased with increasing the number of inserted aromatic functions, while Young's modulus, elongation at break, and maximum tensile strength increased.
基于明胶的材料的分子模型构成了物理交联聚合物系统基于知识设计的基础。通过将计算得到的结构特性与实验数据进行比较，对含水量为25 wt.-%的计算模型进行了验证，然后将其用作预测工具来研究链的组织、交联形成以及力学性能的估计。引入的酪氨酸衍生侧基，脱氨基酪氨酸（DAT）和脱氨基酪氨酰酪氨酸（DATT），导致残余螺旋构象的减少，并通过π-π相互作用和氢键形成物理网络节点。在含水量为25 wt.-%时，模拟和实验测定的力学性能处于相同的数量级。水中的溶胀度随着插入的芳香族官能团数量的增加而降低，而杨氏模量、断裂伸长率和最大拉伸强度则增加。
