Department of Biochemistry, Robert Wood Johnson Medical School, UMDNJ and the Center for Advanced Biotechnology and Medicine, Piscataway, New Jersey 08854, United States.
J Am Chem Soc. 2011 Oct 5;133(39):15260-3. doi: 10.1021/ja205597g. Epub 2011 Sep 14.
We have successfully designed an A:B:C collagen peptide heterotrimer using an automated computational approach. The algorithm maximizes the energy gap between the target and competing misfolded states while enforcing a minimum target stability. Circular dichroism (CD) measurements confirm that all three peptides are required to form a stable, structured triple helix. This study highlights the power of automated computational design, providing model systems to probe the biophysics of collagen assembly and developing general methods for the design of fibrous proteins.
我们成功地使用自动化计算方法设计了 A:B:C 胶原三肽杂聚物。该算法最大限度地增加了目标与竞争错误折叠状态之间的能量差距,同时保证了目标的最小稳定性。圆二色性(CD)测量证实,形成稳定、结构三螺旋需要这三种肽。本研究突出了自动化计算设计的强大功能,提供了用于探测胶原组装生物物理学的模型系统,并开发了用于设计纤维蛋白的通用方法。