期刊
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
卷 22, 期 3, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0965-0393/22/3/035007
关键词
collagen; chrome-tanning; molecular simulation; modified CHARMM force field
资金
- National Science Council of Taiwan [NSC 101-2811-M-110-019]
- Shandong Provincial Key Laboratory of Fine Chemicals
- Open Project Program for Scientific Research Innovation Team in Colleges and Universities of Shandong Province
- Shandong Province Young Scientist Award Fund [BS2012CL027]
- Natural Science Foundation of Shandong Province, China [ZR2011FQ038]
Molecular dynamics simulation with a modified CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field was carried out to investigate the properties of chrome-tanned collagen in comparison with chrome-free collagen under hydrated and dehydrated conditions. An attempt has been made to explain the microcosmic origins of the various properties of the chromium(III)-crosslinked collagen. The present simulation describes the clear crosslinking topology of polychromiums to peptide chains, identifies the linking site and the capacity of the linkage, explains why the efficiency is not 100% in a practical tanning process and provides a new viewpoint on the crosslinking of the polychromium with the side chains of the collagen.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据